2-(3-bromo-2,6-dimethylphenyl)guanidine

C9H12BrN3 — CID 57154002

IUPAC2-(3-bromo-2,6-dimethylphenyl)guanidine
SMILESCc1ccc(Br)c(C)c1N=C(N)N
InChIInChI=1S/C9H12BrN3/c1-5-3-4-7(10)6(2)8(5)13-9(11)12/h3-4H,1-2H3,(H4,11,12,13)
InChIKeyRTAPFKMYEKYQMF-UHFFFAOYSA-N
MW242.12 g/mol
LogP1.97
Rot. Bonds1

About 2-(3-bromo-2,6-dimethylphenyl)guanidine

2-(3-bromo-2,6-dimethylphenyl)guanidine (PubChem CID 57154002) has the molecular formula C9H12BrN3 and a molecular weight of 242.12 g/mol. Its IUPAC name is 2-(3-bromo-2,6-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-(3-bromo-2,6-dimethylphenyl)guanidine
PubChem CID57154002
Molecular FormulaC9H12BrN3
Molecular Weight242.12 g/mol
Exact Mass241.02
IUPAC Name2-(3-bromo-2,6-dimethylphenyl)guanidine
SMILESCc1ccc(Br)c(C)c1N=C(N)N
InChIInChI=1S/C9H12BrN3/c1-5-3-4-7(10)6(2)8(5)13-9(11)12/h3-4H,1-2H3,(H4,11,12,13)
InChIKeyRTAPFKMYEKYQMF-UHFFFAOYSA-N
XLogP1.97
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-bromo-2,6-dimethylphenyl)guanidine?
The IUPAC name of 2-(3-bromo-2,6-dimethylphenyl)guanidine (CID 57154002) is 2-(3-bromo-2,6-dimethylphenyl)guanidine.
What is the SMILES notation for 2-(3-bromo-2,6-dimethylphenyl)guanidine?
The canonical SMILES for 2-(3-bromo-2,6-dimethylphenyl)guanidine is Cc1ccc(Br)c(C)c1N=C(N)N.
What is the InChIKey of 2-(3-bromo-2,6-dimethylphenyl)guanidine?
The InChIKey is RTAPFKMYEKYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3/c1-5-3-4-7(10)6(2)8(5)13-9(11)12/h3-4H,1-2H3,(H4,11,12,13).
What are the key properties of 2-(3-bromo-2,6-dimethylphenyl)guanidine?
2-(3-bromo-2,6-dimethylphenyl)guanidine has a molecular weight of 242.12 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-dimethylphenyl)guanidine is sourced from PubChem (CID 57154002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).