2,6-diaminohepta-2,5-dien-4-one

C7H12N2O — CID 74377910

IUPAC2,6-diaminohepta-2,5-dien-4-one
SMILESCC(N)=CC(=O)C=C(C)N
InChIInChI=1S/C7H12N2O/c1-5(8)3-7(10)4-6(2)9/h3-4H,8-9H2,1-2H3
InChIKeyIRMAZJDXUCAMQK-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.28
Rot. Bonds2

About 2,6-diaminohepta-2,5-dien-4-one

2,6-diaminohepta-2,5-dien-4-one (PubChem CID 74377910) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 2,6-diaminohepta-2,5-dien-4-one.

Molecular Properties

Compound Name2,6-diaminohepta-2,5-dien-4-one
PubChem CID74377910
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name2,6-diaminohepta-2,5-dien-4-one
SMILESCC(N)=CC(=O)C=C(C)N
InChIInChI=1S/C7H12N2O/c1-5(8)3-7(10)4-6(2)9/h3-4H,8-9H2,1-2H3
InChIKeyIRMAZJDXUCAMQK-UHFFFAOYSA-N
XLogP0.28
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.28
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 2,6-diaminohepta-2,5-dien-4-one?
The IUPAC name of 2,6-diaminohepta-2,5-dien-4-one (CID 74377910) is 2,6-diaminohepta-2,5-dien-4-one.
What is the SMILES notation for 2,6-diaminohepta-2,5-dien-4-one?
The canonical SMILES for 2,6-diaminohepta-2,5-dien-4-one is CC(N)=CC(=O)C=C(C)N.
What is the InChIKey of 2,6-diaminohepta-2,5-dien-4-one?
The InChIKey is IRMAZJDXUCAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5(8)3-7(10)4-6(2)9/h3-4H,8-9H2,1-2H3.
What are the key properties of 2,6-diaminohepta-2,5-dien-4-one?
2,6-diaminohepta-2,5-dien-4-one has a molecular weight of 140.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohepta-2,5-dien-4-one is sourced from PubChem (CID 74377910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).