ethyl 4-amino-2-bromo-3-methylbenzoate

C10H12BrNO2 — CID 171020944

IUPACethyl 4-amino-2-bromo-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N)c(C)c1Br
InChIInChI=1S/C10H12BrNO2/c1-3-14-10(13)7-4-5-8(12)6(2)9(7)11/h4-5H,3,12H2,1-2H3
InChIKeyFNOVDGBOILTTLB-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.52
Rot. Bonds2

About ethyl 4-amino-2-bromo-3-methylbenzoate

ethyl 4-amino-2-bromo-3-methylbenzoate (PubChem CID 171020944) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is ethyl 4-amino-2-bromo-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-2-bromo-3-methylbenzoate
PubChem CID171020944
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Nameethyl 4-amino-2-bromo-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N)c(C)c1Br
InChIInChI=1S/C10H12BrNO2/c1-3-14-10(13)7-4-5-8(12)6(2)9(7)11/h4-5H,3,12H2,1-2H3
InChIKeyFNOVDGBOILTTLB-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-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
ethyl 6-amino-2-bromo-3-methylbenzoate
CID 131699648
ethyl 3-amino-4-hydroxy-2-methylbenzoate
CID 131486340
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776
ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
CID 14851212

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-bromo-3-methylbenzoate?
The IUPAC name of ethyl 4-amino-2-bromo-3-methylbenzoate (CID 171020944) is ethyl 4-amino-2-bromo-3-methylbenzoate.
What is the SMILES notation for ethyl 4-amino-2-bromo-3-methylbenzoate?
The canonical SMILES for ethyl 4-amino-2-bromo-3-methylbenzoate is CCOC(=O)c1ccc(N)c(C)c1Br.
What is the InChIKey of ethyl 4-amino-2-bromo-3-methylbenzoate?
The InChIKey is FNOVDGBOILTTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-3-14-10(13)7-4-5-8(12)6(2)9(7)11/h4-5H,3,12H2,1-2H3.
What are the key properties of ethyl 4-amino-2-bromo-3-methylbenzoate?
ethyl 4-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 4-amino-2-bromo-3-methylbenzoate is sourced from PubChem (CID 171020944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).