2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone

C9H11BrN2O — CID 171013874

IUPAC2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
SMILESCc1ccc(N)c(N)c1C(=O)CBr
InChIInChI=1S/C9H11BrN2O/c1-5-2-3-6(11)9(12)8(5)7(13)4-10/h2-3H,4,11-12H2,1H3
InChIKeyLDXBGHGJOYYFBP-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.74
Rot. Bonds2

About 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone

2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone (PubChem CID 171013874) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
PubChem CID171013874
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone
SMILESCc1ccc(N)c(N)c1C(=O)CBr
InChIInChI=1S/C9H11BrN2O/c1-5-2-3-6(11)9(12)8(5)7(13)4-10/h2-3H,4,11-12H2,1H3
InChIKeyLDXBGHGJOYYFBP-UHFFFAOYSA-N
XLogP1.74
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(6-amino-2-chloro-3-methylphenyl)-2-bromoethanone
CID 171022483
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
2-bromo-1-(2,6-dimethylnaphthalen-1-yl)ethanone
CID 125472731
2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 171032827
2-bromo-1-(2-bromo-6-iodo-3-methylphenyl)ethanone
CID 171033506
3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
CID 151623703
1-(3-amino-2-bromo-6-chlorophenyl)-2-bromoethanone
CID 171012372
1-(3-amino-2,6-dimethylphenyl)butane-1,3-dione
CID 70584081
1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
CID 171018038
2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine
CID 162190058

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone (CID 171013874) is 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone is Cc1ccc(N)c(N)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone?
The InChIKey is LDXBGHGJOYYFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-5-2-3-6(11)9(12)8(5)7(13)4-10/h2-3H,4,11-12H2,1H3.
What are the key properties of 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone?
2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone has a molecular weight of 243.10 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3-diamino-6-methylphenyl)ethanone is sourced from PubChem (CID 171013874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).