2-(4-oxohexyl)guanidine

C7H15N3O — CID 88898570

IUPAC2-(4-oxohexyl)guanidine
SMILESCCC(=O)CCCN=C(N)N
InChIInChI=1S/C7H15N3O/c1-2-6(11)4-3-5-10-7(8)9/h2-5H2,1H3,(H4,8,9,10)
InChIKeyFYCWYUGXZIXQGG-UHFFFAOYSA-N
MW157.22 g/mol
LogP0.02
Rot. Bonds5

About 2-(4-oxohexyl)guanidine

2-(4-oxohexyl)guanidine (PubChem CID 88898570) has the molecular formula C7H15N3O and a molecular weight of 157.22 g/mol. Its IUPAC name is 2-(4-oxohexyl)guanidine.

Molecular Properties

Compound Name2-(4-oxohexyl)guanidine
PubChem CID88898570
Molecular FormulaC7H15N3O
Molecular Weight157.22 g/mol
Exact Mass157.12
IUPAC Name2-(4-oxohexyl)guanidine
SMILESCCC(=O)CCCN=C(N)N
InChIInChI=1S/C7H15N3O/c1-2-6(11)4-3-5-10-7(8)9/h2-5H2,1H3,(H4,8,9,10)
InChIKeyFYCWYUGXZIXQGG-UHFFFAOYSA-N
XLogP0.02
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-oxohexyl)guanidine?
The IUPAC name of 2-(4-oxohexyl)guanidine (CID 88898570) is 2-(4-oxohexyl)guanidine.
What is the SMILES notation for 2-(4-oxohexyl)guanidine?
The canonical SMILES for 2-(4-oxohexyl)guanidine is CCC(=O)CCCN=C(N)N.
What is the InChIKey of 2-(4-oxohexyl)guanidine?
The InChIKey is FYCWYUGXZIXQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O/c1-2-6(11)4-3-5-10-7(8)9/h2-5H2,1H3,(H4,8,9,10).
What are the key properties of 2-(4-oxohexyl)guanidine?
2-(4-oxohexyl)guanidine has a molecular weight of 157.22 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxohexyl)guanidine is sourced from PubChem (CID 88898570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).