(1E,4E)-1,5-diaminopenta-1,4-dien-3-one

C5H8N2O — CID 55285091

IUPAC(1E,4E)-1,5-diaminopenta-1,4-dien-3-one
SMILESN/C=C/C(=O)/C=C/N
InChIInChI=1S/C5H8N2O/c6-3-1-5(8)2-4-7/h1-4H,6-7H2/b3-1+,4-2+
InChIKeyOTOATSWKRSNICB-ZPUQHVIOSA-N
MW112.13 g/mol
LogP-0.50
Rot. Bonds2

About (1E,4E)-1,5-diaminopenta-1,4-dien-3-one

(1E,4E)-1,5-diaminopenta-1,4-dien-3-one (PubChem CID 55285091) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is (1E,4E)-1,5-diaminopenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-diaminopenta-1,4-dien-3-one
PubChem CID55285091
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name(1E,4E)-1,5-diaminopenta-1,4-dien-3-one
SMILESN/C=C/C(=O)/C=C/N
InChIInChI=1S/C5H8N2O/c6-3-1-5(8)2-4-7/h1-4H,6-7H2/b3-1+,4-2+
InChIKeyOTOATSWKRSNICB-ZPUQHVIOSA-N
XLogP-0.50
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-diaminopenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-diaminopenta-1,4-dien-3-one (CID 55285091) is (1E,4E)-1,5-diaminopenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-diaminopenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-diaminopenta-1,4-dien-3-one is N/C=C/C(=O)/C=C/N.
What is the InChIKey of (1E,4E)-1,5-diaminopenta-1,4-dien-3-one?
The InChIKey is OTOATSWKRSNICB-ZPUQHVIOSA-N. The full InChI is InChI=1S/C5H8N2O/c6-3-1-5(8)2-4-7/h1-4H,6-7H2/b3-1+,4-2+.
What are the key properties of (1E,4E)-1,5-diaminopenta-1,4-dien-3-one?
(1E,4E)-1,5-diaminopenta-1,4-dien-3-one has a molecular weight of 112.13 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-diaminopenta-1,4-dien-3-one is sourced from PubChem (CID 55285091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).