3,5-diaminopent-1-en-1-one

C5H10N2O — CID 87530176

IUPAC3,5-diaminopent-1-en-1-one
SMILESNCCC(N)C=C=O
InChIInChI=1S/C5H10N2O/c6-3-1-5(7)2-4-8/h2,5H,1,3,6-7H2
InChIKeyMPQGRMAWJTVETA-UHFFFAOYSA-N
MW114.15 g/mol
LogP-0.95
Rot. Bonds3

About 3,5-diaminopent-1-en-1-one

3,5-diaminopent-1-en-1-one (PubChem CID 87530176) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 3,5-diaminopent-1-en-1-one.

Molecular Properties

Compound Name3,5-diaminopent-1-en-1-one
PubChem CID87530176
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name3,5-diaminopent-1-en-1-one
SMILESNCCC(N)C=C=O
InChIInChI=1S/C5H10N2O/c6-3-1-5(7)2-4-8/h2,5H,1,3,6-7H2
InChIKeyMPQGRMAWJTVETA-UHFFFAOYSA-N
XLogP-0.95
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diaminopent-1-en-1-one?
The IUPAC name of 3,5-diaminopent-1-en-1-one (CID 87530176) is 3,5-diaminopent-1-en-1-one.
What is the SMILES notation for 3,5-diaminopent-1-en-1-one?
The canonical SMILES for 3,5-diaminopent-1-en-1-one is NCCC(N)C=C=O.
What is the InChIKey of 3,5-diaminopent-1-en-1-one?
The InChIKey is MPQGRMAWJTVETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c6-3-1-5(7)2-4-8/h2,5H,1,3,6-7H2.
What are the key properties of 3,5-diaminopent-1-en-1-one?
3,5-diaminopent-1-en-1-one has a molecular weight of 114.15 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminopent-1-en-1-one is sourced from PubChem (CID 87530176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).