2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile

C8H9NO — CID 163460539

IUPAC2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CCCC(C#N)=C1O
InChIInChI=1S/C8H9NO/c1-6-3-2-4-7(5-9)8(6)10/h3,10H,2,4H2,1H3
InChIKeyBOELHDBUWKAARM-UHFFFAOYSA-N
MW135.17 g/mol
LogP2.06
Rot. Bonds

About 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile

2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 163460539) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID163460539
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=CCCC(C#N)=C1O
InChIInChI=1S/C8H9NO/c1-6-3-2-4-7(5-9)8(6)10/h3,10H,2,4H2,1H3
InChIKeyBOELHDBUWKAARM-UHFFFAOYSA-N
XLogP2.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Fluoro-6-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carbonitrile
CID 163467942
(Z,2Z)-3-ethyl-2-ethylidene-5-hydroxyhex-3-enenitrile
CID 10975836
2-Hydroxy-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
CID 58388179
4-Hydroxy-2-methylbenzene-6-ide-1-carbonitrile;yttrium
CID 60068937
5-hydroxy-3,7-dihydro-2H-indene-4-carbonitrile
CID 67192851
5-(5,6-Dihydroxy-4-methylidenecyclohexa-1,5-dien-1-yl)pent-4-enenitrile
CID 70583218
4-Hydroxy-2-(1-methylethyl)-5,9,13-trimethyl-2,4,8,12-tetradecatetraenenitrile
CID 86747213
(2E,4Z,8E)-4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
CID 88462042
(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
CID 88580927
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
CID 89101945
(E)-2-(1-hydroxyethenyl)-4,4-dimethylpent-2-enenitrile
CID 90452512
2-(4-Hydroxy-2,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 90730960

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile (CID 163460539) is 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile is CC1=CCCC(C#N)=C1O.
What is the InChIKey of 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is BOELHDBUWKAARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-6-3-2-4-7(5-9)8(6)10/h3,10H,2,4H2,1H3.
What are the key properties of 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile?
2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 163460539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).