1,2-diamino-5-iminopentan-3-one

C5H11N3O — CID 122172832

IUPAC1,2-diamino-5-iminopentan-3-one
SMILES[H]/N=C/CC(=O)C(N)CN
InChIInChI=1S/C5H11N3O/c6-2-1-5(9)4(8)3-7/h2,4,6H,1,3,7-8H2/b6-2+
InChIKeyUMAHHTLWAIPYCX-QHHAFSJGSA-N
MW129.16 g/mol
LogP-1.12
Rot. Bonds4

About 1,2-diamino-5-iminopentan-3-one

1,2-diamino-5-iminopentan-3-one (PubChem CID 122172832) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is 1,2-diamino-5-iminopentan-3-one.

Molecular Properties

Compound Name1,2-diamino-5-iminopentan-3-one
PubChem CID122172832
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name1,2-diamino-5-iminopentan-3-one
SMILES[H]/N=C/CC(=O)C(N)CN
InChIInChI=1S/C5H11N3O/c6-2-1-5(9)4(8)3-7/h2,4,6H,1,3,7-8H2/b6-2+
InChIKeyUMAHHTLWAIPYCX-QHHAFSJGSA-N
XLogP-1.12
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Amino-2,3,5,6-tetrahydroazepin-4-one
CID 57096534
3-Amino-1,6-diiminohexan-2-one
CID 140346678
1-Amino-5-iminopentan-2-one
CID 163887647

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-5-iminopentan-3-one?
The IUPAC name of 1,2-diamino-5-iminopentan-3-one (CID 122172832) is 1,2-diamino-5-iminopentan-3-one.
What is the SMILES notation for 1,2-diamino-5-iminopentan-3-one?
The canonical SMILES for 1,2-diamino-5-iminopentan-3-one is [H]/N=C/CC(=O)C(N)CN.
What is the InChIKey of 1,2-diamino-5-iminopentan-3-one?
The InChIKey is UMAHHTLWAIPYCX-QHHAFSJGSA-N. The full InChI is InChI=1S/C5H11N3O/c6-2-1-5(9)4(8)3-7/h2,4,6H,1,3,7-8H2/b6-2+.
What are the key properties of 1,2-diamino-5-iminopentan-3-one?
1,2-diamino-5-iminopentan-3-one has a molecular weight of 129.16 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-5-iminopentan-3-one is sourced from PubChem (CID 122172832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).