bromo 2-amino-3-methylbenzoate

C8H8BrNO2 — CID 174426723

IUPACbromo 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OBr)c1N
InChIInChI=1S/C8H8BrNO2/c1-5-3-2-4-6(7(5)10)8(11)12-9/h2-4H,10H2,1H3
InChIKeyOTBYFQSHXAGFBX-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.04
Rot. Bonds1

About bromo 2-amino-3-methylbenzoate

bromo 2-amino-3-methylbenzoate (PubChem CID 174426723) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is bromo 2-amino-3-methylbenzoate.

Molecular Properties

Compound Namebromo 2-amino-3-methylbenzoate
PubChem CID174426723
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namebromo 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OBr)c1N
InChIInChI=1S/C8H8BrNO2/c1-5-3-2-4-6(7(5)10)8(11)12-9/h2-4H,10H2,1H3
InChIKeyOTBYFQSHXAGFBX-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bromo 2-methylbenzoate
CID 67185739
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
2-amino-3-methylbenzoic acid;azane
CID 69400013
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate
CID 62700152
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149

Frequently Asked Questions

What is the IUPAC name of bromo 2-amino-3-methylbenzoate?
The IUPAC name of bromo 2-amino-3-methylbenzoate (CID 174426723) is bromo 2-amino-3-methylbenzoate.
What is the SMILES notation for bromo 2-amino-3-methylbenzoate?
The canonical SMILES for bromo 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OBr)c1N.
What is the InChIKey of bromo 2-amino-3-methylbenzoate?
The InChIKey is OTBYFQSHXAGFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-5-3-2-4-6(7(5)10)8(11)12-9/h2-4H,10H2,1H3.
What are the key properties of bromo 2-amino-3-methylbenzoate?
bromo 2-amino-3-methylbenzoate has a molecular weight of 230.06 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-amino-3-methylbenzoate is sourced from PubChem (CID 174426723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).