2-(hydroxymethyl)-3,6-dimethylbenzonitrile

C10H11NO — CID 171015618

IUPAC2-(hydroxymethyl)-3,6-dimethylbenzonitrile
SMILESCc1ccc(C)c(CO)c1C#N
InChIInChI=1S/C10H11NO/c1-7-3-4-8(2)10(6-12)9(7)5-11/h3-4,12H,6H2,1-2H3
InChIKeyWJCLAMXOUDSNOL-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.67
Rot. Bonds1

About 2-(hydroxymethyl)-3,6-dimethylbenzonitrile

2-(hydroxymethyl)-3,6-dimethylbenzonitrile (PubChem CID 171015618) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,6-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,6-dimethylbenzonitrile
PubChem CID171015618
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(hydroxymethyl)-3,6-dimethylbenzonitrile
SMILESCc1ccc(C)c(CO)c1C#N
InChIInChI=1S/C10H11NO/c1-7-3-4-8(2)10(6-12)9(7)5-11/h3-4,12H,6H2,1-2H3
InChIKeyWJCLAMXOUDSNOL-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

3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
CID 131570108
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile
CID 15933387
2-(chloromethyl)-3-iodo-6-methylbenzonitrile
CID 171019861
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
2-(difluoromethyl)-3-(hydroxymethyl)-5-methylpyridine-4-carbonitrile
CID 118822625
7-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbonitrile
CID 131030778
(2-amino-3,6-dimethylphenyl)methanol
CID 57370658
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
3-fluoro-2-(hydroxymethyl)-6-iodobenzonitrile
CID 131342076
3-amino-2-hydroxy-6-methylbenzonitrile
CID 21184585

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,6-dimethylbenzonitrile?
The IUPAC name of 2-(hydroxymethyl)-3,6-dimethylbenzonitrile (CID 171015618) is 2-(hydroxymethyl)-3,6-dimethylbenzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3,6-dimethylbenzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3,6-dimethylbenzonitrile is Cc1ccc(C)c(CO)c1C#N.
What is the InChIKey of 2-(hydroxymethyl)-3,6-dimethylbenzonitrile?
The InChIKey is WJCLAMXOUDSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-3-4-8(2)10(6-12)9(7)5-11/h3-4,12H,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3,6-dimethylbenzonitrile?
2-(hydroxymethyl)-3,6-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)-3,6-dimethylbenzonitrile is sourced from PubChem (CID 171015618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).