2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid

C11H11ClN2O6 — CID 43238714

IUPAC2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O6/c1-5(15)9(11(17)18)13-10(16)7-3-2-6(14(19)20)4-8(7)12/h2-5,9,15H,1H3,(H,13,16)(H,17,18)
InChIKeyQLHOCQYFRANDLX-UHFFFAOYSA-N
MW302.67 g/mol
LogP0.81
Rot. Bonds5

About 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid

2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 43238714) has the molecular formula C11H11ClN2O6 and a molecular weight of 302.67 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID43238714
Molecular FormulaC11H11ClN2O6
Molecular Weight302.67 g/mol
Exact Mass302.03
IUPAC Name2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O6/c1-5(15)9(11(17)18)13-10(16)7-3-2-6(14(19)20)4-8(7)12/h2-5,9,15H,1H3,(H,13,16)(H,17,18)
InChIKeyQLHOCQYFRANDLX-UHFFFAOYSA-N
XLogP0.81
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 50.81
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

(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 106860703
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
CID 113346948

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid (CID 43238714) is 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is QLHOCQYFRANDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6/c1-5(15)9(11(17)18)13-10(16)7-3-2-6(14(19)20)4-8(7)12/h2-5,9,15H,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid?
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 302.67 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43238714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).