2-(3-oxopentyl)guanidine

C6H13N3O — CID 88863298

IUPAC2-(3-oxopentyl)guanidine
SMILESCCC(=O)CCN=C(N)N
InChIInChI=1S/C6H13N3O/c1-2-5(10)3-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyINAUJQAIBBGCSV-UHFFFAOYSA-N
MW143.19 g/mol
LogP-0.37
Rot. Bonds4

About 2-(3-oxopentyl)guanidine

2-(3-oxopentyl)guanidine (PubChem CID 88863298) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-(3-oxopentyl)guanidine.

Molecular Properties

Compound Name2-(3-oxopentyl)guanidine
PubChem CID88863298
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name2-(3-oxopentyl)guanidine
SMILESCCC(=O)CCN=C(N)N
InChIInChI=1S/C6H13N3O/c1-2-5(10)3-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyINAUJQAIBBGCSV-UHFFFAOYSA-N
XLogP-0.37
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopentyl)guanidine?
The IUPAC name of 2-(3-oxopentyl)guanidine (CID 88863298) is 2-(3-oxopentyl)guanidine.
What is the SMILES notation for 2-(3-oxopentyl)guanidine?
The canonical SMILES for 2-(3-oxopentyl)guanidine is CCC(=O)CCN=C(N)N.
What is the InChIKey of 2-(3-oxopentyl)guanidine?
The InChIKey is INAUJQAIBBGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O/c1-2-5(10)3-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9).
What are the key properties of 2-(3-oxopentyl)guanidine?
2-(3-oxopentyl)guanidine has a molecular weight of 143.19 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopentyl)guanidine is sourced from PubChem (CID 88863298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).