ethyl 2-amino-3-bromo-5-methylbenzoate

C10H12BrNO2 — CID 54594338

IUPACethyl 2-amino-3-bromo-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(Br)c1N
InChIInChI=1S/C10H12BrNO2/c1-3-14-10(13)7-4-6(2)5-8(11)9(7)12/h4-5H,3,12H2,1-2H3
InChIKeyJWLQBNSDENZEGI-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.52
Rot. Bonds2

About ethyl 2-amino-3-bromo-5-methylbenzoate

ethyl 2-amino-3-bromo-5-methylbenzoate (PubChem CID 54594338) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is ethyl 2-amino-3-bromo-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-bromo-5-methylbenzoate
PubChem CID54594338
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Nameethyl 2-amino-3-bromo-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(Br)c1N
InChIInChI=1S/C10H12BrNO2/c1-3-14-10(13)7-4-6(2)5-8(11)9(7)12/h4-5H,3,12H2,1-2H3
InChIKeyJWLQBNSDENZEGI-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-bromo-5-methylbenzoate?
The IUPAC name of ethyl 2-amino-3-bromo-5-methylbenzoate (CID 54594338) is ethyl 2-amino-3-bromo-5-methylbenzoate.
What is the SMILES notation for ethyl 2-amino-3-bromo-5-methylbenzoate?
The canonical SMILES for ethyl 2-amino-3-bromo-5-methylbenzoate is CCOC(=O)c1cc(C)cc(Br)c1N.
What is the InChIKey of ethyl 2-amino-3-bromo-5-methylbenzoate?
The InChIKey is JWLQBNSDENZEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-3-14-10(13)7-4-6(2)5-8(11)9(7)12/h4-5H,3,12H2,1-2H3.
What are the key properties of ethyl 2-amino-3-bromo-5-methylbenzoate?
ethyl 2-amino-3-bromo-5-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 2-amino-3-bromo-5-methylbenzoate is sourced from PubChem (CID 54594338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).