4-(hydroxymethyl)-3-methylbenzonitrile

C9H9NO — CID 18327896

IUPAC4-(hydroxymethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CO
InChIInChI=1S/C9H9NO/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,6H2,1H3
InChIKeyFWFZOFOJIGRTLM-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.36
Rot. Bonds1

About 4-(hydroxymethyl)-3-methylbenzonitrile

4-(hydroxymethyl)-3-methylbenzonitrile (PubChem CID 18327896) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-methylbenzonitrile
PubChem CID18327896
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-(hydroxymethyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CO
InChIInChI=1S/C9H9NO/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,6H2,1H3
InChIKeyFWFZOFOJIGRTLM-UHFFFAOYSA-N
XLogP1.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(hydroxymethyl)-3-methylbenzonitrile (CID 18327896) is 4-(hydroxymethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(hydroxymethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(hydroxymethyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1CO.
What is the InChIKey of 4-(hydroxymethyl)-3-methylbenzonitrile?
The InChIKey is FWFZOFOJIGRTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,6H2,1H3.
What are the key properties of 4-(hydroxymethyl)-3-methylbenzonitrile?
4-(hydroxymethyl)-3-methylbenzonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-methylbenzonitrile is sourced from PubChem (CID 18327896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).