(2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal

C6H10N2O — CID 89112575

IUPAC(2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal
SMILESCN/C=C(N)\C=C\C=O
InChIInChI=1S/C6H10N2O/c1-8-5-6(7)3-2-4-9/h2-5,8H,7H2,1H3/b3-2+,6-5+
InChIKeyORBNNQQBEVQITM-ZIMISOLQSA-N
MW126.16 g/mol
LogP-0.24
Rot. Bonds3

About (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal

(2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal (PubChem CID 89112575) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal
PubChem CID89112575
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name(2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal
SMILESCN/C=C(N)\C=C\C=O
InChIInChI=1S/C6H10N2O/c1-8-5-6(7)3-2-4-9/h2-5,8H,7H2,1H3/b3-2+,6-5+
InChIKeyORBNNQQBEVQITM-ZIMISOLQSA-N
XLogP-0.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal?
The IUPAC name of (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal (CID 89112575) is (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal is CN/C=C(N)\C=C\C=O.
What is the InChIKey of (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal?
The InChIKey is ORBNNQQBEVQITM-ZIMISOLQSA-N. The full InChI is InChI=1S/C6H10N2O/c1-8-5-6(7)3-2-4-9/h2-5,8H,7H2,1H3/b3-2+,6-5+.
What are the key properties of (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal?
(2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal has a molecular weight of 126.16 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-amino-5-(methylamino)penta-2,4-dienal is sourced from PubChem (CID 89112575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).