2-(4-oxooctyl)guanidine

C9H19N3O — CID 123392011

IUPAC2-(4-oxooctyl)guanidine
SMILESCCCCC(=O)CCCN=C(N)N
InChIInChI=1S/C9H19N3O/c1-2-3-5-8(13)6-4-7-12-9(10)11/h2-7H2,1H3,(H4,10,11,12)
InChIKeyPKWVMZNARMVOHI-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.80
Rot. Bonds7

About 2-(4-oxooctyl)guanidine

2-(4-oxooctyl)guanidine (PubChem CID 123392011) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-(4-oxooctyl)guanidine.

Molecular Properties

Compound Name2-(4-oxooctyl)guanidine
PubChem CID123392011
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name2-(4-oxooctyl)guanidine
SMILESCCCCC(=O)CCCN=C(N)N
InChIInChI=1S/C9H19N3O/c1-2-3-5-8(13)6-4-7-12-9(10)11/h2-7H2,1H3,(H4,10,11,12)
InChIKeyPKWVMZNARMVOHI-UHFFFAOYSA-N
XLogP0.80
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.80
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-oxooctyl)guanidine?
The IUPAC name of 2-(4-oxooctyl)guanidine (CID 123392011) is 2-(4-oxooctyl)guanidine.
What is the SMILES notation for 2-(4-oxooctyl)guanidine?
The canonical SMILES for 2-(4-oxooctyl)guanidine is CCCCC(=O)CCCN=C(N)N.
What is the InChIKey of 2-(4-oxooctyl)guanidine?
The InChIKey is PKWVMZNARMVOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-2-3-5-8(13)6-4-7-12-9(10)11/h2-7H2,1H3,(H4,10,11,12).
What are the key properties of 2-(4-oxooctyl)guanidine?
2-(4-oxooctyl)guanidine has a molecular weight of 185.27 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxooctyl)guanidine is sourced from PubChem (CID 123392011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).