2-(5-bromo-2-methylphenyl)guanidine

C8H10BrN3 — CID 45496606

IUPAC2-(5-bromo-2-methylphenyl)guanidine
SMILESCc1ccc(Br)cc1N=C(N)N
InChIInChI=1S/C8H10BrN3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
InChIKeyRGNCEPOKMMWWKC-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.66
Rot. Bonds1

About 2-(5-bromo-2-methylphenyl)guanidine

2-(5-bromo-2-methylphenyl)guanidine (PubChem CID 45496606) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)guanidine.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)guanidine
PubChem CID45496606
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name2-(5-bromo-2-methylphenyl)guanidine
SMILESCc1ccc(Br)cc1N=C(N)N
InChIInChI=1S/C8H10BrN3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
InChIKeyRGNCEPOKMMWWKC-UHFFFAOYSA-N
XLogP1.66
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.66
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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Related Compounds

o-Tolylbiguanide
CID 7155
3-Bromo-o-toluidine
CID 123538
5-Bromo-o-toluidine
CID 2734805
5-Bromo-4-fluoro-2-methylaniline
CID 2782786
2,2'-Diamino-4,4'-dibromobiphenyl
CID 11221538
2-Amino-4-bromobenzonitrile
CID 9920636
N-o-tolyl-guanidine
CID 409363
4-Bromo-2-isocyanato-1-methylbenzene
CID 20526051
2-(Aminomethyl)-5-bromoaniline
CID 22391314
2-Amino-4-bromobenzotrifluoride
CID 25067357
5-Bromo-2-ethynylaniline
CID 55265354
5-Bromo-2-[(dimethylamino)methyl]aniline
CID 79712483

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)guanidine?
The IUPAC name of 2-(5-bromo-2-methylphenyl)guanidine (CID 45496606) is 2-(5-bromo-2-methylphenyl)guanidine.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)guanidine?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)guanidine is Cc1ccc(Br)cc1N=C(N)N.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)guanidine?
The InChIKey is RGNCEPOKMMWWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12).
What are the key properties of 2-(5-bromo-2-methylphenyl)guanidine?
2-(5-bromo-2-methylphenyl)guanidine has a molecular weight of 228.09 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)guanidine is sourced from PubChem (CID 45496606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).