2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid

C11H11ClN2O5 — CID 63658185

IUPAC2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11ClN2O5/c1-2-7(11(16)17)13-10(15)9-6(12)4-3-5-8(9)14(18)19/h3-5,7H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyXYPLRDZZEPIZCX-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.84
Rot. Bonds5

About 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid

2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid (PubChem CID 63658185) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
PubChem CID63658185
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
SMILESCCC(NC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11ClN2O5/c1-2-7(11(16)17)13-10(15)9-6(12)4-3-5-8(9)14(18)19/h3-5,7H,2H2,1H3,(H,13,15)(H,16,17)
InChIKeyXYPLRDZZEPIZCX-UHFFFAOYSA-N
XLogP1.84
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
CID 106355847
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438
2-chloro-6-nitrobenzoic acid
CID 170923318
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid (CID 63658185) is 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid is CCC(NC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid?
The InChIKey is XYPLRDZZEPIZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-2-7(11(16)17)13-10(15)9-6(12)4-3-5-8(9)14(18)19/h3-5,7H,2H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid?
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid has a molecular weight of 286.67 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 63658185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).