2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile

C13H13ClN2O — CID 58664606

IUPAC2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile
SMILESN#CC1=C(NOCc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H13ClN2O/c14-12-6-4-10(5-7-12)9-17-16-13-3-1-2-11(13)8-15/h4-7,16H,1-3,9H2
InChIKeyJZUGHVQSFZXNOE-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.32
Rot. Bonds4

About 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile

2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile (PubChem CID 58664606) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile
PubChem CID58664606
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile
SMILESN#CC1=C(NOCc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H13ClN2O/c14-12-6-4-10(5-7-12)9-17-16-13-3-1-2-11(13)8-15/h4-7,16H,1-3,9H2
InChIKeyJZUGHVQSFZXNOE-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile (CID 58664606) is 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile is N#CC1=C(NOCc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile?
The InChIKey is JZUGHVQSFZXNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-12-6-4-10(5-7-12)9-17-16-13-3-1-2-11(13)8-15/h4-7,16H,1-3,9H2.
What are the key properties of 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile?
2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile has a molecular weight of 248.71 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxyamino]cyclopentene-1-carbonitrile is sourced from PubChem (CID 58664606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).