(E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile

C11H9NO — CID 15739131

IUPAC(E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile
SMILESN#C/C(C=O)=C\C1=CC=CC=CC1
InChIInChI=1S/C11H9NO/c12-8-11(9-13)7-10-5-3-1-2-4-6-10/h1-5,7,9H,6H2/b11-7+
InChIKeyQITLAILPPVVMSA-YRNVUSSQSA-N
MW171.20 g/mol
LogP2.08
Rot. Bonds2

About (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile

(E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile (PubChem CID 15739131) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile
PubChem CID15739131
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name(E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile
SMILESN#C/C(C=O)=C\C1=CC=CC=CC1
InChIInChI=1S/C11H9NO/c12-8-11(9-13)7-10-5-3-1-2-4-6-10/h1-5,7,9H,6H2/b11-7+
InChIKeyQITLAILPPVVMSA-YRNVUSSQSA-N
XLogP2.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile?
The IUPAC name of (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile (CID 15739131) is (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile.
What is the SMILES notation for (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile?
The canonical SMILES for (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile is N#C/C(C=O)=C\C1=CC=CC=CC1.
What is the InChIKey of (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile?
The InChIKey is QITLAILPPVVMSA-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H9NO/c12-8-11(9-13)7-10-5-3-1-2-4-6-10/h1-5,7,9H,6H2/b11-7+.
What are the key properties of (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile?
(E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile has a molecular weight of 171.20 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohepta-1,3,5-trien-1-yl-2-formylprop-2-enenitrile is sourced from PubChem (CID 15739131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).