4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile

C18H11ClN2O — CID 126030047

IUPAC4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=N/c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C18H11ClN2O/c19-15-2-1-3-16(10-15)21-12-17-8-9-18(22-17)14-6-4-13(11-20)5-7-14/h1-10,12H/b21-12+
InChIKeyNCMTUHCPLJFUPD-CIAFOILYSA-N
MW306.75 g/mol
LogP5.22
Rot. Bonds3

About 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile

4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile (PubChem CID 126030047) has the molecular formula C18H11ClN2O and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile
PubChem CID126030047
Molecular FormulaC18H11ClN2O
Molecular Weight306.75 g/mol
Exact Mass306.06
IUPAC Name4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=N/c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C18H11ClN2O/c19-15-2-1-3-16(10-15)21-12-17-8-9-18(22-17)14-6-4-13(11-20)5-7-14/h1-10,12H/b21-12+
InChIKeyNCMTUHCPLJFUPD-CIAFOILYSA-N
XLogP5.22
TPSA49.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.75
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(benzyliminomethyl)furan-2-yl]benzonitrile
CID 126029032
5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 159546787
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]benzamide
CID 126020827
N-[(E)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 126028192
4-[2-(3-chlorophenyl)-5-phenylfuran-3-yl]benzonitrile
CID 53349735
2-(3-chlorophenoxy)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 5457650
N-[(E)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126024433
3-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazol-5-amine
CID 4224953
4-[(3-chlorophenyl)iminomethyl]phenol
CID 4592750
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 126029202
N-(3-chlorophenyl)-1-[6-[(3-chlorophenyl)iminomethyl]-2-pyridinyl]methanimine
CID 21130230
4-(5-propan-2-ylfuran-2-yl)benzonitrile
CID 126610108

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile (CID 126030047) is 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(/C=N/c3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile?
The InChIKey is NCMTUHCPLJFUPD-CIAFOILYSA-N. The full InChI is InChI=1S/C18H11ClN2O/c19-15-2-1-3-16(10-15)21-12-17-8-9-18(22-17)14-6-4-13(11-20)5-7-14/h1-10,12H/b21-12+.
What are the key properties of 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile?
4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile has a molecular weight of 306.75 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126030047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).