2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile

C10H11NO2 — CID 131532473

IUPAC2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
SMILESCOc1cc(C)cc(C#N)c1CO
InChIInChI=1S/C10H11NO2/c1-7-3-8(5-11)9(6-12)10(4-7)13-2/h3-4,12H,6H2,1-2H3
InChIKeyQWEWXMNZQWRBNI-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.37
Rot. Bonds2

About 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile

2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile (PubChem CID 131532473) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
PubChem CID131532473
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
SMILESCOc1cc(C)cc(C#N)c1CO
InChIInChI=1S/C10H11NO2/c1-7-3-8(5-11)9(6-12)10(4-7)13-2/h3-4,12H,6H2,1-2H3
InChIKeyQWEWXMNZQWRBNI-UHFFFAOYSA-N
XLogP1.37
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-methoxy-5-methylbenzonitrile
CID 121227165
3-methoxy-5-methyl-2-sulfanylbenzonitrile
CID 171027051
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile
CID 131297257
2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
CID 131284997
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
(2,6-dimethoxy-4-methylphenyl)methanamine
CID 58024962
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
CID 131285021
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
CID 117043386
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile (CID 131532473) is 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile is COc1cc(C)cc(C#N)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile?
The InChIKey is QWEWXMNZQWRBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-3-8(5-11)9(6-12)10(4-7)13-2/h3-4,12H,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile?
2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile is sourced from PubChem (CID 131532473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).