2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

C14H11ClN2O — CID 781706

IUPAC2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C14H11ClN2O/c1-9-10(2)18-14(13(9)7-16)17-8-11-3-5-12(15)6-4-11/h3-6,8H,1-2H3
InChIKeyWVMURWAMBRNJSU-UHFFFAOYSA-N
MW258.71 g/mol
LogP4.17
Rot. Bonds2

About 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 781706) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
PubChem CID781706
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C14H11ClN2O/c1-9-10(2)18-14(13(9)7-16)17-8-11-3-5-12(15)6-4-11/h3-6,8H,1-2H3
InChIKeyWVMURWAMBRNJSU-UHFFFAOYSA-N
XLogP4.17
TPSA49.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 54.17
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (CID 781706) is 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(N=Cc2ccc(Cl)cc2)c(C#N)c1C.
What is the InChIKey of 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is WVMURWAMBRNJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-9-10(2)18-14(13(9)7-16)17-8-11-3-5-12(15)6-4-11/h3-6,8H,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 781706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).