4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

C12H13ClN2O6 — CID 66001336

IUPAC4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)CC(=O)O
InChIInChI=1S/C12H13ClN2O6/c1-12(19,5-10(16)17)6-14-11(18)8-4-7(15(20)21)2-3-9(8)13/h2-4,19H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyFMDVFPRZZAOFCV-UHFFFAOYSA-N
MW316.70 g/mol
LogP1.20
Rot. Bonds6

About 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001336) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001336
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Name4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)CC(=O)O
InChIInChI=1S/C12H13ClN2O6/c1-12(19,5-10(16)17)6-14-11(18)8-4-7(15(20)21)2-3-9(8)13/h2-4,19H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyFMDVFPRZZAOFCV-UHFFFAOYSA-N
XLogP1.20
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 51.20
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

3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
CID 90605055
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 66003127
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
CID 90605057
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 66001336) is 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)CC(=O)O.
What is the InChIKey of 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is FMDVFPRZZAOFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O6/c1-12(19,5-10(16)17)6-14-11(18)8-4-7(15(20)21)2-3-9(8)13/h2-4,19H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 316.70 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).