2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid

C11H13N3O5 — CID 61264170

IUPAC2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-11(2,10(16)17)13-8-4-3-6(14(18)19)5-7(8)9(12)15/h3-5,13H,1-2H3,(H2,12,15)(H,16,17)
InChIKeyXRKZZOPDWHXAPS-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.97
Rot. Bonds5

About 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid

2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid (PubChem CID 61264170) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
PubChem CID61264170
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-11(2,10(16)17)13-8-4-3-6(14(18)19)5-7(8)9(12)15/h3-5,13H,1-2H3,(H2,12,15)(H,16,17)
InChIKeyXRKZZOPDWHXAPS-UHFFFAOYSA-N
XLogP0.97
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.97
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

2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitrobenzamide
CID 115310146
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 106190000
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
(2-carbamoyl-4-nitroanilino) 2-oxobutanoate
CID 91448131
2-[(4-hydroxycyclohexyl)amino]-5-nitrobenzamide
CID 141015249
5-nitro-2-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309757
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79799261
2-(5-amino-2-chloroanilino)-5-nitrobenzamide
CID 61014850
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide
CID 133275327

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid (CID 61264170) is 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid is CC(C)(Nc1ccc([N+](=O)[O-])cc1C(N)=O)C(=O)O.
What is the InChIKey of 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid?
The InChIKey is XRKZZOPDWHXAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-11(2,10(16)17)13-8-4-3-6(14(18)19)5-7(8)9(12)15/h3-5,13H,1-2H3,(H2,12,15)(H,16,17).
What are the key properties of 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid?
2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 61264170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).