2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile

C11H16N2 — CID 155402727

IUPAC2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile
SMILESC=C(C#N)/C=N/C/C(=C\CC)CC
InChIInChI=1S/C11H16N2/c1-4-6-11(5-2)9-13-8-10(3)7-12/h6,8H,3-5,9H2,1-2H3/b11-6-,13-8+
InChIKeyJTRNYSWMWYUTPM-DBPBRXMJSA-N
MW176.26 g/mol
LogP2.88
Rot. Bonds5

About 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile

2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile (PubChem CID 155402727) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile
PubChem CID155402727
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile
SMILESC=C(C#N)/C=N/C/C(=C\CC)CC
InChIInChI=1S/C11H16N2/c1-4-6-11(5-2)9-13-8-10(3)7-12/h6,8H,3-5,9H2,1-2H3/b11-6-,13-8+
InChIKeyJTRNYSWMWYUTPM-DBPBRXMJSA-N
XLogP2.88
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-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 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile?
The IUPAC name of 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile (CID 155402727) is 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile?
The canonical SMILES for 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile is C=C(C#N)/C=N/C/C(=C\CC)CC.
What is the InChIKey of 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile?
The InChIKey is JTRNYSWMWYUTPM-DBPBRXMJSA-N. The full InChI is InChI=1S/C11H16N2/c1-4-6-11(5-2)9-13-8-10(3)7-12/h6,8H,3-5,9H2,1-2H3/b11-6-,13-8+.
What are the key properties of 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile?
2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile has a molecular weight of 176.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile is sourced from PubChem (CID 155402727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).