2-(2-oxoheptan-3-yl)guanidine

C8H17N3O — CID 88997817

IUPAC2-(2-oxoheptan-3-yl)guanidine
SMILESCCCCC(N=C(N)N)C(C)=O
InChIInChI=1S/C8H17N3O/c1-3-4-5-7(6(2)12)11-8(9)10/h7H,3-5H2,1-2H3,(H4,9,10,11)
InChIKeyMMBGKJVORWHFSR-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.41
Rot. Bonds5

About 2-(2-oxoheptan-3-yl)guanidine

2-(2-oxoheptan-3-yl)guanidine (PubChem CID 88997817) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(2-oxoheptan-3-yl)guanidine.

Molecular Properties

Compound Name2-(2-oxoheptan-3-yl)guanidine
PubChem CID88997817
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-(2-oxoheptan-3-yl)guanidine
SMILESCCCCC(N=C(N)N)C(C)=O
InChIInChI=1S/C8H17N3O/c1-3-4-5-7(6(2)12)11-8(9)10/h7H,3-5H2,1-2H3,(H4,9,10,11)
InChIKeyMMBGKJVORWHFSR-UHFFFAOYSA-N
XLogP0.41
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.41
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-(2-oxoheptan-3-yl)guanidine?
The IUPAC name of 2-(2-oxoheptan-3-yl)guanidine (CID 88997817) is 2-(2-oxoheptan-3-yl)guanidine.
What is the SMILES notation for 2-(2-oxoheptan-3-yl)guanidine?
The canonical SMILES for 2-(2-oxoheptan-3-yl)guanidine is CCCCC(N=C(N)N)C(C)=O.
What is the InChIKey of 2-(2-oxoheptan-3-yl)guanidine?
The InChIKey is MMBGKJVORWHFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-3-4-5-7(6(2)12)11-8(9)10/h7H,3-5H2,1-2H3,(H4,9,10,11).
What are the key properties of 2-(2-oxoheptan-3-yl)guanidine?
2-(2-oxoheptan-3-yl)guanidine has a molecular weight of 171.24 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoheptan-3-yl)guanidine is sourced from PubChem (CID 88997817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).