3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid

C12H13ClN2O5 — CID 115427112

IUPAC3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-12(2,11(17)18)6-14-10(16)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySUIYQWRTXLKEMS-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.09
Rot. Bonds5

About 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 115427112) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID115427112
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-12(2,11(17)18)6-14-10(16)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySUIYQWRTXLKEMS-UHFFFAOYSA-N
XLogP2.09
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.09
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

3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
CID 90605055
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 115427112) is 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is SUIYQWRTXLKEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-12(2,11(17)18)6-14-10(16)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).