3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile

C9H11NO — CID 163490362

IUPAC3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1CC=C(CO)C=C1C#N
InChIInChI=1S/C9H11NO/c1-7-2-3-8(6-11)4-9(7)5-10/h3-4,7,11H,2,6H2,1H3
InChIKeyCMBVFNNZNLDOFD-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.39
Rot. Bonds1

About 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile

3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 163490362) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID163490362
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1CC=C(CO)C=C1C#N
InChIInChI=1S/C9H11NO/c1-7-2-3-8(6-11)4-9(7)5-10/h3-4,7,11H,2,6H2,1H3
InChIKeyCMBVFNNZNLDOFD-UHFFFAOYSA-N
XLogP1.39
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile (CID 163490362) is 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile is CC1CC=C(CO)C=C1C#N.
What is the InChIKey of 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is CMBVFNNZNLDOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-2-3-8(6-11)4-9(7)5-10/h3-4,7,11H,2,6H2,1H3.
What are the key properties of 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile?
3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 163490362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).