3-(4-Cyano-3-nitroanilino)-4,4-dimethylpentanoic acid

HCID 81985293

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Basic information

CAS: 1556627-35-0
Standard SMILES: CC(C)(C)C(CC(=O)O)Nc1ccc(C#N)c([N+](=O)[O-])c1
InChIKey: QNWRPTAXUWFCAE-UHFFFAOYSA-N
Molecular formula: C14H17N3O4
Average molar mass: 291.3 g/mol
Monoisotopic mass: 291.12190603

Names & identifiers

Preferred name: 3-(4-Cyano-3-nitroanilino)-4,4-dimethylpentanoic acid
IUPAC: 3-(4-cyano-3-nitroanilino)-4,4-dimethylpentanoic acid

Names & synonyms

DTXSID301178275AKOS0209678073-(4-Cyano-3-nitroanilino)-4,4-dimethylpentanoic acidPentanoic acid, 3-[(4-cyano-3-nitrophenyl)amino]-4,4-dimethyl-1556627-35-0

Database identifiers

CAS: 1556627-35-0
PubChem CID: 81985293
DTXSID: DTXSID301178275

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 443

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