ethyl 4-amino-5-bromo-2-chlorobenzoate

C9H9BrClNO2 — CID 171016700

IUPACethyl 4-amino-5-bromo-2-chlorobenzoate
SMILESCCOC(=O)c1cc(Br)c(N)cc1Cl
InChIInChI=1S/C9H9BrClNO2/c1-2-14-9(13)5-3-6(10)8(12)4-7(5)11/h3-4H,2,12H2,1H3
InChIKeySBBZZZIWCJPZEB-UHFFFAOYSA-N
MW278.53 g/mol
LogP2.86
Rot. Bonds2

About ethyl 4-amino-5-bromo-2-chlorobenzoate

ethyl 4-amino-5-bromo-2-chlorobenzoate (PubChem CID 171016700) has the molecular formula C9H9BrClNO2 and a molecular weight of 278.53 g/mol. Its IUPAC name is ethyl 4-amino-5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-amino-5-bromo-2-chlorobenzoate
PubChem CID171016700
Molecular FormulaC9H9BrClNO2
Molecular Weight278.53 g/mol
Exact Mass276.95
IUPAC Nameethyl 4-amino-5-bromo-2-chlorobenzoate
SMILESCCOC(=O)c1cc(Br)c(N)cc1Cl
InChIInChI=1S/C9H9BrClNO2/c1-2-14-9(13)5-3-6(10)8(12)4-7(5)11/h3-4H,2,12H2,1H3
InChIKeySBBZZZIWCJPZEB-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 52.86
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 4-bromo-5-(bromomethyl)-2-chlorobenzoate
CID 171004080
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 4-bromo-2-chloro-5-formylbenzoate
CID 171006696
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
1-O-butyl 2-O-ethyl 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502365
ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
CID 58688773
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-bromo-2-chlorobenzoate?
The IUPAC name of ethyl 4-amino-5-bromo-2-chlorobenzoate (CID 171016700) is ethyl 4-amino-5-bromo-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-amino-5-bromo-2-chlorobenzoate?
The canonical SMILES for ethyl 4-amino-5-bromo-2-chlorobenzoate is CCOC(=O)c1cc(Br)c(N)cc1Cl.
What is the InChIKey of ethyl 4-amino-5-bromo-2-chlorobenzoate?
The InChIKey is SBBZZZIWCJPZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2/c1-2-14-9(13)5-3-6(10)8(12)4-7(5)11/h3-4H,2,12H2,1H3.
What are the key properties of ethyl 4-amino-5-bromo-2-chlorobenzoate?
ethyl 4-amino-5-bromo-2-chlorobenzoate has a molecular weight of 278.53 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-bromo-2-chlorobenzoate is sourced from PubChem (CID 171016700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).