2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile

C16H15ClN2O2 — CID 10733191

IUPAC2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(Cc2cnc(Cl)c(C#N)c2C)c1
InChIInChI=1S/C16H15ClN2O2/c1-10-12(9-19-16(17)14(10)8-18)6-11-7-13(20-2)4-5-15(11)21-3/h4-5,7,9H,6H2,1-3H3
InChIKeyFQCLWJZERRYSAU-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile

2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile (PubChem CID 10733191) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile
PubChem CID10733191
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile
SMILESCOc1ccc(OC)c(Cc2cnc(Cl)c(C#N)c2C)c1
InChIInChI=1S/C16H15ClN2O2/c1-10-12(9-19-16(17)14(10)8-18)6-11-7-13(20-2)4-5-15(11)21-3/h4-5,7,9H,6H2,1-3H3
InChIKeyFQCLWJZERRYSAU-UHFFFAOYSA-N
XLogP3.52
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile
CID 11818416
2-chloro-4-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 94283491
3-chloro-6-methoxyisoquinoline-4-carbonitrile
CID 131699946
3-[(2,5-dimethoxyphenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 133275077
2-amino-5-[2-(2,5-dimethoxyphenyl)ethyl]-4-methylthiophene-3-carbonitrile
CID 14964743
2-[(2-chloro-3-pyridinyl)methyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanol
CID 111113631
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
[2-[(2,5-dimethoxyphenyl)methyl]-3-pyridinyl]methanol
CID 10658939
2-benzyl-4,6-dimethoxybenzonitrile
CID 101073971
2-[2-[[4-[[5-(cyanomethoxy)-4-[[4-[[5-(cyanomethoxy)-4-[(5-hexoxy-2-methoxy-4-methylphenyl)methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-hexoxy-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetonitrile
CID 10630143
2-chloro-6-(3-methoxyphenyl)-4,5-dimethylpyridine-3-carbonitrile
CID 94282086
1-chloro-4-ethyl-7-methoxyisoquinoline
CID 115063327

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile (CID 10733191) is 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile is COc1ccc(OC)c(Cc2cnc(Cl)c(C#N)c2C)c1.
What is the InChIKey of 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile?
The InChIKey is FQCLWJZERRYSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-10-12(9-19-16(17)14(10)8-18)6-11-7-13(20-2)4-5-15(11)21-3/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile?
2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 10733191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).