1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile

C15H12N3O+ — CID 132819550

IUPAC1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile
SMILESCOc1cc(C[n+]2ccc(C#N)cc2)ccc1C#N
InChIInChI=1S/C15H12N3O/c1-19-15-8-13(2-3-14(15)10-17)11-18-6-4-12(9-16)5-7-18/h2-8H,11H2,1H3/q+1
InChIKeyRVSDBTXWNMGZHQ-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.77
Rot. Bonds3

About 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile

1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile (PubChem CID 132819550) has the molecular formula C15H12N3O+ and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile
PubChem CID132819550
Molecular FormulaC15H12N3O+
Molecular Weight250.28 g/mol
Exact Mass250.10
IUPAC Name1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile
SMILESCOc1cc(C[n+]2ccc(C#N)cc2)ccc1C#N
InChIInChI=1S/C15H12N3O/c1-19-15-8-13(2-3-14(15)10-17)11-18-6-4-12(9-16)5-7-18/h2-8H,11H2,1H3/q+1
InChIKeyRVSDBTXWNMGZHQ-UHFFFAOYSA-N
XLogP1.77
TPSA60.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-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

4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
4-[(4-bromophenyl)methoxymethyl]-2-methoxybenzonitrile
CID 106788648
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile (CID 132819550) is 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile is COc1cc(C[n+]2ccc(C#N)cc2)ccc1C#N.
What is the InChIKey of 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile?
The InChIKey is RVSDBTXWNMGZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3O/c1-19-15-8-13(2-3-14(15)10-17)11-18-6-4-12(9-16)5-7-18/h2-8H,11H2,1H3/q+1.
What are the key properties of 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile?
1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile has a molecular weight of 250.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 132819550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).