2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde

C11H12N2O — CID 145041061

IUPAC2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde
SMILESN/C=C\C=C(/N)c1ccccc1C=O
InChIInChI=1S/C11H12N2O/c12-7-3-6-11(13)10-5-2-1-4-9(10)8-14/h1-8H,12-13H2/b7-3-,11-6-
InChIKeyYYSIKGVRXJXTIK-RPMIIJNOSA-N
MW188.23 g/mol
LogP1.27
Rot. Bonds3

About 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde

2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde (PubChem CID 145041061) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde.

Molecular Properties

Compound Name2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde
PubChem CID145041061
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde
SMILESN/C=C\C=C(/N)c1ccccc1C=O
InChIInChI=1S/C11H12N2O/c12-7-3-6-11(13)10-5-2-1-4-9(10)8-14/h1-8H,12-13H2/b7-3-,11-6-
InChIKeyYYSIKGVRXJXTIK-RPMIIJNOSA-N
XLogP1.27
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde 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

2-formylbenzenecarbothioamide
CID 23021460
2-[(E)-2-amino-1-chloroethenyl]benzaldehyde
CID 143056286
2-formylbenzoyl iodide
CID 88830490
2-[(2Z,4E)-6-methylhepta-2,4,6-trien-2-yl]benzaldehyde
CID 142830103
2-formylbenzoic acid;methoxymethane
CID 90858085
CID 158421076
CID 158421076
2-(2-formylphenyl)-2-hydroxyacetamide
CID 54502369
2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
CID 166643291
2-hydroxybenzaldehyde;methanamine
CID 174602056
copper;ethane-1,2-diamine;2-hydroxybenzaldehyde
CID 175387187
2-(1,2-diphenylethenyl)benzaldehyde
CID 87999369
dihydroxy(dioxo)chromium;phthalaldehyde
CID 174903240

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde?
The IUPAC name of 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde (CID 145041061) is 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde.
What is the SMILES notation for 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde?
The canonical SMILES for 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde is N/C=C\C=C(/N)c1ccccc1C=O.
What is the InChIKey of 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde?
The InChIKey is YYSIKGVRXJXTIK-RPMIIJNOSA-N. The full InChI is InChI=1S/C11H12N2O/c12-7-3-6-11(13)10-5-2-1-4-9(10)8-14/h1-8H,12-13H2/b7-3-,11-6-.
What are the key properties of 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde?
2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde has a molecular weight of 188.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde is sourced from PubChem (CID 145041061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).