2-(2,4-dioxopentyl)guanidine

C6H11N3O2 — CID 118325727

IUPAC2-(2,4-dioxopentyl)guanidine
SMILESCC(=O)CC(=O)CN=C(N)N
InChIInChI=1S/C6H11N3O2/c1-4(10)2-5(11)3-9-6(7)8/h2-3H2,1H3,(H4,7,8,9)
InChIKeyFMBLAVIVLGBPQU-UHFFFAOYSA-N
MW157.17 g/mol
LogP-1.19
Rot. Bonds4

About 2-(2,4-dioxopentyl)guanidine

2-(2,4-dioxopentyl)guanidine (PubChem CID 118325727) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(2,4-dioxopentyl)guanidine.

Molecular Properties

Compound Name2-(2,4-dioxopentyl)guanidine
PubChem CID118325727
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name2-(2,4-dioxopentyl)guanidine
SMILESCC(=O)CC(=O)CN=C(N)N
InChIInChI=1S/C6H11N3O2/c1-4(10)2-5(11)3-9-6(7)8/h2-3H2,1H3,(H4,7,8,9)
InChIKeyFMBLAVIVLGBPQU-UHFFFAOYSA-N
XLogP-1.19
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(2,4-dioxopentyl)guanidine?
The IUPAC name of 2-(2,4-dioxopentyl)guanidine (CID 118325727) is 2-(2,4-dioxopentyl)guanidine.
What is the SMILES notation for 2-(2,4-dioxopentyl)guanidine?
The canonical SMILES for 2-(2,4-dioxopentyl)guanidine is CC(=O)CC(=O)CN=C(N)N.
What is the InChIKey of 2-(2,4-dioxopentyl)guanidine?
The InChIKey is FMBLAVIVLGBPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-4(10)2-5(11)3-9-6(7)8/h2-3H2,1H3,(H4,7,8,9).
What are the key properties of 2-(2,4-dioxopentyl)guanidine?
2-(2,4-dioxopentyl)guanidine has a molecular weight of 157.17 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopentyl)guanidine is sourced from PubChem (CID 118325727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).