(3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal

C13H13NO — CID 89294053

IUPAC(3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal
SMILESC=C(C=O)/C=C(\C=C/N)c1ccccc1
InChIInChI=1S/C13H13NO/c1-11(10-15)9-13(7-8-14)12-5-3-2-4-6-12/h2-10H,1,14H2/b8-7-,13-9+
InChIKeyJMNKZVANEZYOIR-XTYDYKDCSA-N
MW199.25 g/mol
LogP2.30
Rot. Bonds4

About (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal

(3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal (PubChem CID 89294053) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal.

Molecular Properties

Compound Name(3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal
PubChem CID89294053
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal
SMILESC=C(C=O)/C=C(\C=C/N)c1ccccc1
InChIInChI=1S/C13H13NO/c1-11(10-15)9-13(7-8-14)12-5-3-2-4-6-12/h2-10H,1,14H2/b8-7-,13-9+
InChIKeyJMNKZVANEZYOIR-XTYDYKDCSA-N
XLogP2.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal?
The IUPAC name of (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal (CID 89294053) is (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal.
What is the SMILES notation for (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal?
The canonical SMILES for (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal is C=C(C=O)/C=C(\C=C/N)c1ccccc1.
What is the InChIKey of (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal?
The InChIKey is JMNKZVANEZYOIR-XTYDYKDCSA-N. The full InChI is InChI=1S/C13H13NO/c1-11(10-15)9-13(7-8-14)12-5-3-2-4-6-12/h2-10H,1,14H2/b8-7-,13-9+.
What are the key properties of (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal?
(3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal has a molecular weight of 199.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-2-methylidene-4-phenylhexa-3,5-dienal is sourced from PubChem (CID 89294053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).