3-(2-formylfuran-3-yl)-4-methoxybenzonitrile

C13H9NO3 — CID 106951012

IUPAC3-(2-formylfuran-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccoc1C=O
InChIInChI=1S/C13H9NO3/c1-16-12-3-2-9(7-14)6-11(12)10-4-5-17-13(10)8-15/h2-6,8H,1H3
InChIKeyLNROUFGRMSRJDB-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.64
Rot. Bonds3

About 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile

3-(2-formylfuran-3-yl)-4-methoxybenzonitrile (PubChem CID 106951012) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-formylfuran-3-yl)-4-methoxybenzonitrile
PubChem CID106951012
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name3-(2-formylfuran-3-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccoc1C=O
InChIInChI=1S/C13H9NO3/c1-16-12-3-2-9(7-14)6-11(12)10-4-5-17-13(10)8-15/h2-6,8H,1H3
InChIKeyLNROUFGRMSRJDB-UHFFFAOYSA-N
XLogP2.64
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-formylfuran-3-yl)benzonitrile
CID 154368989
3-[2-(ethylaminomethyl)-5-methylphenyl]-4-methoxybenzonitrile
CID 106951073
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
3-(5-chloro-2-hydroxyphenyl)-4-methoxybenzonitrile
CID 106951592
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
4-methoxy-3-[5-(propylaminomethyl)furan-2-yl]benzonitrile
CID 106951094
4-(2-ethenyl-3-formyl-4-methoxyphenyl)benzonitrile
CID 143402163
4-methoxy-3-[3-(methylamino)pyrazin-2-yl]benzonitrile
CID 106951570
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
3-[2-[1-(ethylamino)ethyl]phenyl]-4-methoxybenzonitrile
CID 106951069
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
CID 155342269

Frequently Asked Questions

What is the IUPAC name of 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile (CID 106951012) is 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1ccoc1C=O.
What is the InChIKey of 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile?
The InChIKey is LNROUFGRMSRJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-16-12-3-2-9(7-14)6-11(12)10-4-5-17-13(10)8-15/h2-6,8H,1H3.
What are the key properties of 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile?
3-(2-formylfuran-3-yl)-4-methoxybenzonitrile has a molecular weight of 227.22 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylfuran-3-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 106951012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).