2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile

C12H15NO — CID 70648152

IUPAC2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile
SMILESC=C(O)C1=CC(C(C)(C)C#N)CC=C1
InChIInChI=1S/C12H15NO/c1-9(14)10-5-4-6-11(7-10)12(2,3)8-13/h4-5,7,11,14H,1,6H2,2-3H3
InChIKeyKCDYEIYZBWRFSP-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.11
Rot. Bonds2

About 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile

2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile (PubChem CID 70648152) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile
PubChem CID70648152
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile
SMILESC=C(O)C1=CC(C(C)(C)C#N)CC=C1
InChIInChI=1S/C12H15NO/c1-9(14)10-5-4-6-11(7-10)12(2,3)8-13/h4-5,7,11,14H,1,6H2,2-3H3
InChIKeyKCDYEIYZBWRFSP-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile (CID 70648152) is 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile is C=C(O)C1=CC(C(C)(C)C#N)CC=C1.
What is the InChIKey of 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
The InChIKey is KCDYEIYZBWRFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(14)10-5-4-6-11(7-10)12(2,3)8-13/h4-5,7,11,14H,1,6H2,2-3H3.
What are the key properties of 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile?
2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile has a molecular weight of 189.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxyethenyl)cyclohexa-2,4-dien-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 70648152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).