2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile

C13H10Cl2N2O — CID 5185045

IUPAC2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile
SMILESN#CC1=C(/N=C/c2cc(Cl)cc(Cl)c2O)CCC1
InChIInChI=1S/C13H10Cl2N2O/c14-10-4-9(13(18)11(15)5-10)7-17-12-3-1-2-8(12)6-16/h4-5,7,18H,1-3H2/b17-7+
InChIKeyNFOSXPJVFNPGCV-REZTVBANSA-N
MW281.14 g/mol
LogP4.08
Rot. Bonds2

About 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile

2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile (PubChem CID 5185045) has the molecular formula C13H10Cl2N2O and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile
PubChem CID5185045
Molecular FormulaC13H10Cl2N2O
Molecular Weight281.14 g/mol
Exact Mass280.02
IUPAC Name2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile
SMILESN#CC1=C(/N=C/c2cc(Cl)cc(Cl)c2O)CCC1
InChIInChI=1S/C13H10Cl2N2O/c14-10-4-9(13(18)11(15)5-10)7-17-12-3-1-2-8(12)6-16/h4-5,7,18H,1-3H2/b17-7+
InChIKeyNFOSXPJVFNPGCV-REZTVBANSA-N
XLogP4.08
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile?
The IUPAC name of 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile (CID 5185045) is 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile.
What is the SMILES notation for 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile?
The canonical SMILES for 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile is N#CC1=C(/N=C/c2cc(Cl)cc(Cl)c2O)CCC1.
What is the InChIKey of 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile?
The InChIKey is NFOSXPJVFNPGCV-REZTVBANSA-N. The full InChI is InChI=1S/C13H10Cl2N2O/c14-10-4-9(13(18)11(15)5-10)7-17-12-3-1-2-8(12)6-16/h4-5,7,18H,1-3H2/b17-7+.
What are the key properties of 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile?
2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile has a molecular weight of 281.14 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclopentene-1-carbonitrile is sourced from PubChem (CID 5185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).