(3-Nitrophenyl)cyanamide

HCID 10352012CAS 51718-86-6

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Basic information

Standard SMILES: N#CNc1cccc([N+](=O)[O-])c1
InChIKey: WICJDHDKSYTQLS-UHFFFAOYSA-N
Molecular formula: C7H5N3O2
Average molar mass: 163.13 g/mol
Monoisotopic mass: 163.0381764

Names & identifiers

Preferred name: (3-Nitrophenyl)cyanamide
IUPAC: (3-nitrophenyl)cyanamide

Names & synonyms

51718-86-6(3-nitrophenyl)cyanamide3-Nitrophenyl cyanamideN-(3-Nitrophenyl)cyanamideSCHEMBL8824727Cyanamide, N-(3-nitrophenyl)-WICJDHDKSYTQLS-UHFFFAOYSA-NDTXSID901310926

Database identifiers

CAS: 51718-86-6
PubChem CID: 10352012
DTXSID: DTXSID901310926
Nikkaji: J2.648.502I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 81.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 214

Related reactions

2 records

New reaction record

HRID 147377As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1490102As reactantuspto-grants-1997_10

Linked notes

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