1-(Phenylamino)cyclopentanecarbonitrile

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Basic information

CAS: 6636-92-6
Standard SMILES: N#CC1(Nc2ccccc2)CCCC1
InChIKey: GRAGBIOSSZYBKG-UHFFFAOYSA-N
Molecular formula: C12H14N2
Average molar mass: 186.25 g/mol
Monoisotopic mass: 186.11569846

Names & identifiers

Preferred name: 1-(Phenylamino)cyclopentanecarbonitrile
IUPAC: 1-anilinocyclopentane-1-carbonitrile
English name: 1-(phenylamino)cyclopentanecarbonitrile
Molecular formula: C12H14N2
Molecular weight: 186.25

Names & synonyms

1-(phenylamino)cyclopentanecarbonitrile6636-92-6DTXSID60287734RefChem:226918DTXCID002388811-anilinocyclopentane-1-carbonitrileNSC523201-phenylaminocyclopentanecarbonitrileSCHEMBL2538688GRAGBIOSSZYBKG-UHFFFAOYSA-NNSC-523201-anilino-1-cyclopentane carbonitrile

Show more names

1-(phenylamino)cyclopentane-1-carbonitrileCyclopentanecarbonitrile, 1-(phenylamino)-

DA-30587

Database identifiers

CAS: 6636-92-6
PubChem CID: 243095
DTXSID: DTXSID60287734
Nikkaji: J2.680.228H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 35.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 58 °C · 58 °C
Boiling point: 360.3 · 360.3±25.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
pka: 5.46 · 5.46±0.20(Predicted)

Related reactions

2 records

New reaction record

HRID 1666722As productuspto-grants-2011_10

HRID 2133685As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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