2-(hydroxymethyl)-4,5-dimethylbenzonitrile

C10H11NO — CID 131610761

IUPAC2-(hydroxymethyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(CO)cc1C
InChIInChI=1S/C10H11NO/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,12H,6H2,1-2H3
InChIKeyWBUJBHCOCBNCGF-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.67
Rot. Bonds1

About 2-(hydroxymethyl)-4,5-dimethylbenzonitrile

2-(hydroxymethyl)-4,5-dimethylbenzonitrile (PubChem CID 131610761) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-4,5-dimethylbenzonitrile
PubChem CID131610761
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(hydroxymethyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(CO)cc1C
InChIInChI=1S/C10H11NO/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,12H,6H2,1-2H3
InChIKeyWBUJBHCOCBNCGF-UHFFFAOYSA-N
XLogP1.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638878
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
2-(hydroxymethyl)-5-methylsulfanylbenzonitrile
CID 91881430
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
4-(hydroxymethyl)-2-methylbenzonitrile
CID 59460759
5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
CID 118995037

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4,5-dimethylbenzonitrile?
The IUPAC name of 2-(hydroxymethyl)-4,5-dimethylbenzonitrile (CID 131610761) is 2-(hydroxymethyl)-4,5-dimethylbenzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-4,5-dimethylbenzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-4,5-dimethylbenzonitrile is Cc1cc(C#N)c(CO)cc1C.
What is the InChIKey of 2-(hydroxymethyl)-4,5-dimethylbenzonitrile?
The InChIKey is WBUJBHCOCBNCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4,12H,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-4,5-dimethylbenzonitrile?
2-(hydroxymethyl)-4,5-dimethylbenzonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4,5-dimethylbenzonitrile is sourced from PubChem (CID 131610761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).