2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile

C10H11NO — CID 143819019

IUPAC2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC1=C(C)C(O)=C(C#N)C=CC1
InChIInChI=1S/C10H11NO/c1-7-4-3-5-9(6-11)10(12)8(7)2/h3,5,12H,4H2,1-2H3
InChIKeyQMMNOLOAHZYBIN-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.62
Rot. Bonds

About 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile

2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 143819019) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID143819019
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC1=C(C)C(O)=C(C#N)C=CC1
InChIInChI=1S/C10H11NO/c1-7-4-3-5-9(6-11)10(12)8(7)2/h3,5,12H,4H2,1-2H3
InChIKeyQMMNOLOAHZYBIN-UHFFFAOYSA-N
XLogP2.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.62
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
4-Hydroxy-2-methylbenzene-6-ide-1-carbonitrile;yttrium
CID 60068937
2-Hydroxy-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
CID 68324994
(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-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 91343811
(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
CID 118928177
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142
(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile
CID 134361097
(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile
CID 134372053
6-Hydroxy-3-methylcyclohexa-1,5-diene-1-carbonitrile
CID 135215340

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile (CID 143819019) is 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile is CC1=C(C)C(O)=C(C#N)C=CC1.
What is the InChIKey of 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is QMMNOLOAHZYBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-4-3-5-9(6-11)10(12)8(7)2/h3,5,12H,4H2,1-2H3.
What are the key properties of 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile?
2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-dimethylcyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 143819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).