4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile

C16H16N2O — CID 175591987

IUPAC4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile
SMILESCc1cnc(-c2c(C)cc(C#N)cc2C)cc1CO
InChIInChI=1S/C16H16N2O/c1-10-4-13(7-17)5-11(2)16(10)15-6-14(9-19)12(3)8-18-15/h4-6,8,19H,9H2,1-3H3
InChIKeyFUWROTNZFXWEPR-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.04
Rot. Bonds2

About 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile

4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile (PubChem CID 175591987) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile
PubChem CID175591987
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile
SMILESCc1cnc(-c2c(C)cc(C#N)cc2C)cc1CO
InChIInChI=1S/C16H16N2O/c1-10-4-13(7-17)5-11(2)16(10)15-6-14(9-19)12(3)8-18-15/h4-6,8,19H,9H2,1-3H3
InChIKeyFUWROTNZFXWEPR-UHFFFAOYSA-N
XLogP3.04
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile
CID 175591990
[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
CID 118008127
[2-(2,5-dichlorophenyl)-5-methyl-4-pyridinyl]methanol
CID 118841793
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
2-[[4-(hydroxymethyl)-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 22504291
4-(5-methyl-4-phenyl-2-pyridinyl)benzonitrile
CID 168821635
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
3-(2-hydroxyethyl)-4,5-dimethylbenzonitrile
CID 117277253
4-(hydroxymethyl)-5-methylpyridine-2-carboxamide
CID 163653918
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile (CID 175591987) is 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile is Cc1cnc(-c2c(C)cc(C#N)cc2C)cc1CO.
What is the InChIKey of 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile?
The InChIKey is FUWROTNZFXWEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-4-13(7-17)5-11(2)16(10)15-6-14(9-19)12(3)8-18-15/h4-6,8,19H,9H2,1-3H3.
What are the key properties of 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile?
4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 175591987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).