2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile

C14H12N2O — CID 781704

IUPAC2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2ccccc2)c(C#N)c1C
InChIInChI=1S/C14H12N2O/c1-10-11(2)17-14(13(10)8-15)16-9-12-6-4-3-5-7-12/h3-7,9H,1-2H3
InChIKeyCBCPVLGHKBPZSK-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.52
Rot. Bonds2

About 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile

2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile (PubChem CID 781704) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile
PubChem CID781704
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2ccccc2)c(C#N)c1C
InChIInChI=1S/C14H12N2O/c1-10-11(2)17-14(13(10)8-15)16-9-12-6-4-3-5-7-12/h3-7,9H,1-2H3
InChIKeyCBCPVLGHKBPZSK-UHFFFAOYSA-N
XLogP3.52
TPSA49.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.52
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-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile (CID 781704) is 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile is Cc1oc(N=Cc2ccccc2)c(C#N)c1C.
What is the InChIKey of 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is CBCPVLGHKBPZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-10-11(2)17-14(13(10)8-15)16-9-12-6-4-3-5-7-12/h3-7,9H,1-2H3.
What are the key properties of 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile?
2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 224.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 781704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).