N-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl](hydroxy)ethanimidic acid

HCID 32112

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Basic information

CAS: 23885-72-5
Standard SMILES: O=C(CO)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: BZEQYQTWTWMDNK-UHFFFAOYSA-N
Molecular formula: C11H14N2O6
Average molar mass: 270.24 g/mol
Monoisotopic mass: 270.08518617

Names & identifiers

Preferred name: N-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl](hydroxy)ethanimidic acid
IUPAC: N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide

Names & synonyms

CHEMBL283565SCHEMBL2729367DTXSID70946668N-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl](hydroxy)ethanimidic acidN-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyethanimidic acid

Database identifiers

CAS: 23885-72-5
PubChem CID: 32112
DTXSID: DTXSID70946668
ChEMBL: CHEMBL283565
Nikkaji: J601.454B

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 136 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 311

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