2-(3-acetylphenyl)guanidine

C9H11N3O — CID 3421720

IUPAC2-(3-acetylphenyl)guanidine
SMILESCC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C9H11N3O/c1-6(13)7-3-2-4-8(5-7)12-9(10)11/h2-5H,1H3,(H4,10,11,12)
InChIKeyIGHJRBBQKRWMQU-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.79
Rot. Bonds2

About 2-(3-acetylphenyl)guanidine

2-(3-acetylphenyl)guanidine (PubChem CID 3421720) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-(3-acetylphenyl)guanidine.

Molecular Properties

Compound Name2-(3-acetylphenyl)guanidine
PubChem CID3421720
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-(3-acetylphenyl)guanidine
SMILESCC(=O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C9H11N3O/c1-6(13)7-3-2-4-8(5-7)12-9(10)11/h2-5H,1H3,(H4,10,11,12)
InChIKeyIGHJRBBQKRWMQU-UHFFFAOYSA-N
XLogP0.79
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.79
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-acetylphenyl)guanidine?
The IUPAC name of 2-(3-acetylphenyl)guanidine (CID 3421720) is 2-(3-acetylphenyl)guanidine.
What is the SMILES notation for 2-(3-acetylphenyl)guanidine?
The canonical SMILES for 2-(3-acetylphenyl)guanidine is CC(=O)c1cccc(N=C(N)N)c1.
What is the InChIKey of 2-(3-acetylphenyl)guanidine?
The InChIKey is IGHJRBBQKRWMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-6(13)7-3-2-4-8(5-7)12-9(10)11/h2-5H,1H3,(H4,10,11,12).
What are the key properties of 2-(3-acetylphenyl)guanidine?
2-(3-acetylphenyl)guanidine has a molecular weight of 177.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)guanidine is sourced from PubChem (CID 3421720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).