(2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal

C15H17N3O2 — CID 142866206

IUPAC(2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal
SMILES[H]/N=N/c1ccccc1NCO/C(C)=C/C(C=O)=C\C=C
InChIInChI=1S/C15H17N3O2/c1-3-6-13(10-19)9-12(2)20-11-17-14-7-4-5-8-15(14)18-16/h3-10,16-17H,1,11H2,2H3/b12-9+,13-6+,18-16+
InChIKeyKXDFIHSLKDFZMD-KOKRYIAHSA-N
MW271.32 g/mol
LogP3.95
Rot. Bonds8

About (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal

(2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal (PubChem CID 142866206) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal
PubChem CID142866206
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal
SMILES[H]/N=N/c1ccccc1NCO/C(C)=C/C(C=O)=C\C=C
InChIInChI=1S/C15H17N3O2/c1-3-6-13(10-19)9-12(2)20-11-17-14-7-4-5-8-15(14)18-16/h3-10,16-17H,1,11H2,2H3/b12-9+,13-6+,18-16+
InChIKeyKXDFIHSLKDFZMD-KOKRYIAHSA-N
XLogP3.95
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal?
The IUPAC name of (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal (CID 142866206) is (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal.
What is the SMILES notation for (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal?
The canonical SMILES for (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal is [H]/N=N/c1ccccc1NCO/C(C)=C/C(C=O)=C\C=C.
What is the InChIKey of (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal?
The InChIKey is KXDFIHSLKDFZMD-KOKRYIAHSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-6-13(10-19)9-12(2)20-11-17-14-7-4-5-8-15(14)18-16/h3-10,16-17H,1,11H2,2H3/b12-9+,13-6+,18-16+.
What are the key properties of (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal?
(2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal has a molecular weight of 271.32 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2-[(2-diazenylanilino)methoxy]prop-1-enyl]penta-2,4-dienal is sourced from PubChem (CID 142866206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).