3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile

C11H9NO — CID 153352107

IUPAC3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile
SMILESCC(=O)C1=CC=C(C#CC#N)CC1
InChIInChI=1S/C11H9NO/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h4,6H,5,7H2,1H3
InChIKeyQNDAPIBIMHBFOU-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.75
Rot. Bonds1

About 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile

3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile (PubChem CID 153352107) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile
PubChem CID153352107
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile
SMILESCC(=O)C1=CC=C(C#CC#N)CC1
InChIInChI=1S/C11H9NO/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h4,6H,5,7H2,1H3
InChIKeyQNDAPIBIMHBFOU-UHFFFAOYSA-N
XLogP1.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile?
The IUPAC name of 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile (CID 153352107) is 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile is CC(=O)C1=CC=C(C#CC#N)CC1.
What is the InChIKey of 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile?
The InChIKey is QNDAPIBIMHBFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-9(13)11-6-4-10(5-7-11)3-2-8-12/h4,6H,5,7H2,1H3.
What are the key properties of 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile?
3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile has a molecular weight of 171.20 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylcyclohexa-1,3-dien-1-yl)prop-2-ynenitrile is sourced from PubChem (CID 153352107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).