(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile

C9H8N2O — CID 145284840

IUPAC(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile
SMILESC=C/C=C(/C=C(\C#N)C=O)N=C
InChIInChI=1S/C9H8N2O/c1-3-4-9(11-2)5-8(6-10)7-12/h3-5,7H,1-2H2/b8-5+,9-4-
InChIKeyXMXZKYBACMMJBR-MBXFLOIASA-N
MW160.18 g/mol
LogP1.41
Rot. Bonds4

About (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile

(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile (PubChem CID 145284840) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile
PubChem CID145284840
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile
SMILESC=C/C=C(/C=C(\C#N)C=O)N=C
InChIInChI=1S/C9H8N2O/c1-3-4-9(11-2)5-8(6-10)7-12/h3-5,7H,1-2H2/b8-5+,9-4-
InChIKeyXMXZKYBACMMJBR-MBXFLOIASA-N
XLogP1.41
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide
CID 145048979
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
(2E,3E)-4-(bromomethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile
CID 155280871
N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
CID 163488499
(2E)-2-ethenyl-4-fluoropenta-2,4-dienenitrile
CID 143547944
(Z)-2-formylpent-2-enenitrile
CID 166820774
(3Z)-hexa-1,3,5-triene-1,1,3-tricarbaldehyde
CID 166653083
2-hydroxyimino-3-oxopropanenitrile
CID 19864919
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
N-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]formamide
CID 143106868
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
CID 143563021

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile (CID 145284840) is (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile is C=C/C=C(/C=C(\C#N)C=O)N=C.
What is the InChIKey of (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile?
The InChIKey is XMXZKYBACMMJBR-MBXFLOIASA-N. The full InChI is InChI=1S/C9H8N2O/c1-3-4-9(11-2)5-8(6-10)7-12/h3-5,7H,1-2H2/b8-5+,9-4-.
What are the key properties of (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile?
(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile has a molecular weight of 160.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile is sourced from PubChem (CID 145284840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).