2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile

C10H11NO — CID 70418805

IUPAC2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile
SMILESC=C1C(O)=CC=CC1C(C)C#N
InChIInChI=1S/C10H11NO/c1-7(6-11)9-4-3-5-10(12)8(9)2/h3-5,7,9,12H,2H2,1H3
InChIKeyKRWKLLUERMJTOT-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.33
Rot. Bonds1

About 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile

2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile (PubChem CID 70418805) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile
PubChem CID70418805
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile
SMILESC=C1C(O)=CC=CC1C(C)C#N
InChIInChI=1S/C10H11NO/c1-7(6-11)9-4-3-5-10(12)8(9)2/h3-5,7,9,12H,2H2,1H3
InChIKeyKRWKLLUERMJTOT-UHFFFAOYSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile?
The IUPAC name of 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile (CID 70418805) is 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile.
What is the SMILES notation for 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile?
The canonical SMILES for 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile is C=C1C(O)=CC=CC1C(C)C#N.
What is the InChIKey of 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile?
The InChIKey is KRWKLLUERMJTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7(6-11)9-4-3-5-10(12)8(9)2/h3-5,7,9,12H,2H2,1H3.
What are the key properties of 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile?
2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile has a molecular weight of 161.20 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-yl)propanenitrile is sourced from PubChem (CID 70418805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).