2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid

C11H9ClN2O7 — CID 78910208

IUPAC2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H9ClN2O7/c12-5-1-2-6(8(3-5)14(20)21)10(17)13-7(11(18)19)4-9(15)16/h1-3,7H,4H2,(H,13,17)(H,15,16)(H,18,19)
InChIKeyQPHPMYFEXUHCTD-UHFFFAOYSA-N
MW316.65 g/mol
LogP0.91
Rot. Bonds6

About 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid

2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid (PubChem CID 78910208) has the molecular formula C11H9ClN2O7 and a molecular weight of 316.65 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
PubChem CID78910208
Molecular FormulaC11H9ClN2O7
Molecular Weight316.65 g/mol
Exact Mass316.01
IUPAC Name2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H9ClN2O7/c12-5-1-2-6(8(3-5)14(20)21)10(17)13-7(11(18)19)4-9(15)16/h1-3,7H,4H2,(H,13,17)(H,15,16)(H,18,19)
InChIKeyQPHPMYFEXUHCTD-UHFFFAOYSA-N
XLogP0.91
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 50.91
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

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CID 43216991
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide
CID 114307538
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid?
The IUPAC name of 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid (CID 78910208) is 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid is O=C(O)CC(NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid?
The InChIKey is QPHPMYFEXUHCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O7/c12-5-1-2-6(8(3-5)14(20)21)10(17)13-7(11(18)19)4-9(15)16/h1-3,7H,4H2,(H,13,17)(H,15,16)(H,18,19).
What are the key properties of 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid?
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid has a molecular weight of 316.65 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid is sourced from PubChem (CID 78910208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).