ethyl 6-amino-2-bromo-3-methylbenzoate

C10H12BrNO2 — CID 131699648

IUPACethyl 6-amino-2-bromo-3-methylbenzoate
SMILESCCOC(=O)c1c(N)ccc(C)c1Br
InChIInChI=1S/C10H12BrNO2/c1-3-14-10(13)8-7(12)5-4-6(2)9(8)11/h4-5H,3,12H2,1-2H3
InChIKeyYUGKCHXEHHAUKH-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.52
Rot. Bonds2

About ethyl 6-amino-2-bromo-3-methylbenzoate

ethyl 6-amino-2-bromo-3-methylbenzoate (PubChem CID 131699648) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is ethyl 6-amino-2-bromo-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 6-amino-2-bromo-3-methylbenzoate
PubChem CID131699648
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Nameethyl 6-amino-2-bromo-3-methylbenzoate
SMILESCCOC(=O)c1c(N)ccc(C)c1Br
InChIInChI=1S/C10H12BrNO2/c1-3-14-10(13)8-7(12)5-4-6(2)9(8)11/h4-5H,3,12H2,1-2H3
InChIKeyYUGKCHXEHHAUKH-UHFFFAOYSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.52
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

ethyl 2,6-dibromo-3-methylbenzoate
CID 131699651
6-amino-2-bromo-3-methylbenzoate
CID 5082966
ethyl 6-amino-3-bromo-2,4-dimethylbenzoate
CID 107575684
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-[(6-amino-2-bromo-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 59314116
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-bromo-3-methylbenzoate?
The IUPAC name of ethyl 6-amino-2-bromo-3-methylbenzoate (CID 131699648) is ethyl 6-amino-2-bromo-3-methylbenzoate.
What is the SMILES notation for ethyl 6-amino-2-bromo-3-methylbenzoate?
The canonical SMILES for ethyl 6-amino-2-bromo-3-methylbenzoate is CCOC(=O)c1c(N)ccc(C)c1Br.
What is the InChIKey of ethyl 6-amino-2-bromo-3-methylbenzoate?
The InChIKey is YUGKCHXEHHAUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-3-14-10(13)8-7(12)5-4-6(2)9(8)11/h4-5H,3,12H2,1-2H3.
What are the key properties of ethyl 6-amino-2-bromo-3-methylbenzoate?
ethyl 6-amino-2-bromo-3-methylbenzoate has a molecular weight of 258.11 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-bromo-3-methylbenzoate is sourced from PubChem (CID 131699648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).