2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid

C12H12N2O7 — CID 78910203

IUPAC2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
SMILESCc1cccc(C(=O)NC(CC(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-6-3-2-4-7(10(6)14(20)21)11(17)13-8(12(18)19)5-9(15)16/h2-4,8H,5H2,1H3,(H,13,17)(H,15,16)(H,18,19)
InChIKeyHISLOFHQMHPBMR-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.56
Rot. Bonds6

About 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid

2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid (PubChem CID 78910203) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
PubChem CID78910203
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
SMILESCc1cccc(C(=O)NC(CC(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-6-3-2-4-7(10(6)14(20)21)11(17)13-8(12(18)19)5-9(15)16/h2-4,8H,5H2,1H3,(H,13,17)(H,15,16)(H,18,19)
InChIKeyHISLOFHQMHPBMR-UHFFFAOYSA-N
XLogP0.56
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid
CID 120692860
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid?
The IUPAC name of 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid (CID 78910203) is 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid is Cc1cccc(C(=O)NC(CC(=O)O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid?
The InChIKey is HISLOFHQMHPBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-6-3-2-4-7(10(6)14(20)21)11(17)13-8(12(18)19)5-9(15)16/h2-4,8H,5H2,1H3,(H,13,17)(H,15,16)(H,18,19).
What are the key properties of 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid?
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid has a molecular weight of 296.24 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid is sourced from PubChem (CID 78910203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).