Methyl 3-(2-diethylaminoethylcarbamoyl)-4-hydroxy-5-nitrobenzoate

CAS

92697-56-8

Catalog Number

ACM92697568

Category

Other Products

Molecular Weight

339.344 g/mol

Molecular Formula

C₁₅H₂₁N₃O₆

MSDS COA Spec Sheet

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Specification

Synonyms

BRN 2674769, SC-104, CID56472, LS-85195, N-(2-(Diethylamino)ethyl)-6-hydroxy-5-nitro-isophthalamic acid methyl ester, ISOPHTHALAMIC ACID, N-(2-(DIETHYLAMINO)ETHYL)-6-HYDROXY-5-NITRO-, METHYL ESTER, 92697-56-8

IUPAC Name

methyl 3-(2-diethylaminoethylcarbamoyl)-4-hydroxy-5-nitrobenzoate

Canonical SMILES

CCN(CC)CCNC(=O)C1=C(C(=CC(=C1)C(=O)OC)[N+](=O)[O-])O

InChI Key

VGIZFCODQYHHLZ-UHFFFAOYSA-N

Boiling Point

445.9ºC at 760mmHg

Flash Point

223.5ºC

Density

1.267g/cm³

Exact Mass

339.14300

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C15H21N3O6.

What is the molecular weight of the compound?

The molecular weight of the compound is 339.34 g/mol.

What are the synonyms of the compound?

The synonyms of the compound include ISOPHTHALAMIC ACID, N-(2-(DIETHYLAMINO)ETHYL)-6-HYDROXY-5-NITRO-, METHYL ESTER and methyl 3-(2-diethylaminoethylcarbamoyl)-4-hydroxy-5-nitrobenzoate.

When was the compound created?

The compound was created on August 8, 2005.

When was the compound last modified?

The compound was last modified on December 30, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is methyl 3-[2-(diethylamino)ethylcarbamoyl]-4-hydroxy-5-nitrobenzoate.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C15H21N3O6/c1-4-17(5-2)7-6-16-14(20)11-8-10(15(21)24-3)9-12(13(11)19)18(22)23/h8-9,19H,4-7H2,1-3H3,(H,16,20).

What is the InChIKey of the compound?

The InChIKey of the compound is VGIZFCODQYHHLZ-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CCN(CC)CCNC(=O)C1=C(C(=CC(=C1)C(=O)OC)[N+](=O)[O-])O.