1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile

C13H13NO2 — CID 140857950

IUPAC1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC2)cc1C=O
InChIInChI=1S/C13H13NO2/c1-16-12-4-3-11(7-10(12)8-15)13(9-14)5-2-6-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyUOORXLPISIKOPA-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.45
Rot. Bonds3

About 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile

1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile (PubChem CID 140857950) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
PubChem CID140857950
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CCC2)cc1C=O
InChIInChI=1S/C13H13NO2/c1-16-12-4-3-11(7-10(12)8-15)13(9-14)5-2-6-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyUOORXLPISIKOPA-UHFFFAOYSA-N
XLogP2.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile 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

1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
5-(1-aminocyclopropyl)-2-methoxybenzaldehyde
CID 167171033
1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
2-methoxy-5-(4-methyloxan-4-yl)benzaldehyde
CID 86668197
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine-4-carbonitrile
CID 82085511
3-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylcyclohexane-1-carbonitrile
CID 57113965
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110

Frequently Asked Questions

What is the IUPAC name of 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile (CID 140857950) is 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile is COc1ccc(C2(C#N)CCC2)cc1C=O.
What is the InChIKey of 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile?
The InChIKey is UOORXLPISIKOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-12-4-3-11(7-10(12)8-15)13(9-14)5-2-6-13/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile?
1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 140857950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).