amino 2-bromo-3-methylbenzoate

C8H8BrNO2 — CID 174814289

IUPACamino 2-bromo-3-methylbenzoate
SMILESCc1cccc(C(=O)ON)c1Br
InChIInChI=1S/C8H8BrNO2/c1-5-3-2-4-6(7(5)9)8(11)12-10/h2-4H,10H2,1H3
InChIKeyXVLALUVZSBJMOV-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.79
Rot. Bonds1

About amino 2-bromo-3-methylbenzoate

amino 2-bromo-3-methylbenzoate (PubChem CID 174814289) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is amino 2-bromo-3-methylbenzoate.

Molecular Properties

Compound Nameamino 2-bromo-3-methylbenzoate
PubChem CID174814289
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Nameamino 2-bromo-3-methylbenzoate
SMILESCc1cccc(C(=O)ON)c1Br
InChIInChI=1S/C8H8BrNO2/c1-5-3-2-4-6(7(5)9)8(11)12-10/h2-4H,10H2,1H3
InChIKeyXVLALUVZSBJMOV-UHFFFAOYSA-N
XLogP1.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
3-bromopropyl 2-bromo-3-methylbenzoate
CID 169490513
amino 2-(2,3-dimethylphenyl)benzoate
CID 174645238
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
1-(2-bromo-3-methylphenyl)-2-methylprop-2-en-1-one
CID 107984545
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
bromo 2-amino-3-methylbenzoate
CID 174426723
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
2-[(2-bromo-3-methylbenzoyl)amino]oxyacetic acid
CID 107981467
2-bromo-N-(2-hydroxyethoxy)-3-methylbenzamide
CID 166001059
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589

Frequently Asked Questions

What is the IUPAC name of amino 2-bromo-3-methylbenzoate?
The IUPAC name of amino 2-bromo-3-methylbenzoate (CID 174814289) is amino 2-bromo-3-methylbenzoate.
What is the SMILES notation for amino 2-bromo-3-methylbenzoate?
The canonical SMILES for amino 2-bromo-3-methylbenzoate is Cc1cccc(C(=O)ON)c1Br.
What is the InChIKey of amino 2-bromo-3-methylbenzoate?
The InChIKey is XVLALUVZSBJMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-5-3-2-4-6(7(5)9)8(11)12-10/h2-4H,10H2,1H3.
What are the key properties of amino 2-bromo-3-methylbenzoate?
amino 2-bromo-3-methylbenzoate has a molecular weight of 230.06 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-bromo-3-methylbenzoate is sourced from PubChem (CID 174814289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).