2,3-diimino-N-(3-oxobutyl)propanamide

C7H11N3O2 — CID 144667432

IUPAC2,3-diimino-N-(3-oxobutyl)propanamide
SMILES[H]/N=C/C(=N\[H])C(=O)NCCC(C)=O
InChIInChI=1S/C7H11N3O2/c1-5(11)2-3-10-7(12)6(9)4-8/h4,8-9H,2-3H2,1H3,(H,10,12)/b8-4+,9-6+
InChIKeyGQJDGVIGTPTXNL-HNJDCKIISA-N
MW169.18 g/mol
LogP-0.25
Rot. Bonds5

About 2,3-diimino-N-(3-oxobutyl)propanamide

2,3-diimino-N-(3-oxobutyl)propanamide (PubChem CID 144667432) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2,3-diimino-N-(3-oxobutyl)propanamide.

Molecular Properties

Compound Name2,3-diimino-N-(3-oxobutyl)propanamide
PubChem CID144667432
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2,3-diimino-N-(3-oxobutyl)propanamide
SMILES[H]/N=C/C(=N\[H])C(=O)NCCC(C)=O
InChIInChI=1S/C7H11N3O2/c1-5(11)2-3-10-7(12)6(9)4-8/h4,8-9H,2-3H2,1H3,(H,10,12)/b8-4+,9-6+
InChIKeyGQJDGVIGTPTXNL-HNJDCKIISA-N
XLogP-0.25
TPSA93.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diimino-N-(3-oxobutyl)propanamide?
The IUPAC name of 2,3-diimino-N-(3-oxobutyl)propanamide (CID 144667432) is 2,3-diimino-N-(3-oxobutyl)propanamide.
What is the SMILES notation for 2,3-diimino-N-(3-oxobutyl)propanamide?
The canonical SMILES for 2,3-diimino-N-(3-oxobutyl)propanamide is [H]/N=C/C(=N\[H])C(=O)NCCC(C)=O.
What is the InChIKey of 2,3-diimino-N-(3-oxobutyl)propanamide?
The InChIKey is GQJDGVIGTPTXNL-HNJDCKIISA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(11)2-3-10-7(12)6(9)4-8/h4,8-9H,2-3H2,1H3,(H,10,12)/b8-4+,9-6+.
What are the key properties of 2,3-diimino-N-(3-oxobutyl)propanamide?
2,3-diimino-N-(3-oxobutyl)propanamide has a molecular weight of 169.18 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diimino-N-(3-oxobutyl)propanamide is sourced from PubChem (CID 144667432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).