ethyl 3-amino-4-bromo-2-chlorobenzoate

C9H9BrClNO2 — CID 171016259

IUPACethyl 3-amino-4-bromo-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(Br)c(N)c1Cl
InChIInChI=1S/C9H9BrClNO2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2,12H2,1H3
InChIKeyNCSXZHHNVUEJDO-UHFFFAOYSA-N
MW278.53 g/mol
LogP2.86
Rot. Bonds2

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

ethyl 3-amino-4-bromo-2-chlorobenzoate (PubChem CID 171016259) has the molecular formula C9H9BrClNO2 and a molecular weight of 278.53 g/mol. Its IUPAC name is ethyl 3-amino-4-bromo-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-bromo-2-chlorobenzoate
PubChem CID171016259
Molecular FormulaC9H9BrClNO2
Molecular Weight278.53 g/mol
Exact Mass276.95
IUPAC Nameethyl 3-amino-4-bromo-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(Br)c(N)c1Cl
InChIInChI=1S/C9H9BrClNO2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2,12H2,1H3
InChIKeyNCSXZHHNVUEJDO-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-2,3-dichlorobenzoate
CID 163198210
ethyl 4-amino-3-bromo-2-chlorobenzoate
CID 171016631
ethyl 3-amino-2-chloro-4-methoxybenzoate
CID 166071385
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653
1-(3-amino-4-bromo-2-chlorophenyl)-2-bromoethanone
CID 171012441
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-bromo-2-chlorobenzoate?
The IUPAC name of ethyl 3-amino-4-bromo-2-chlorobenzoate (CID 171016259) is ethyl 3-amino-4-bromo-2-chlorobenzoate.
What is the SMILES notation for ethyl 3-amino-4-bromo-2-chlorobenzoate?
The canonical SMILES for ethyl 3-amino-4-bromo-2-chlorobenzoate is CCOC(=O)c1ccc(Br)c(N)c1Cl.
What is the InChIKey of ethyl 3-amino-4-bromo-2-chlorobenzoate?
The InChIKey is NCSXZHHNVUEJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO2/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4H,2,12H2,1H3.
What are the key properties of ethyl 3-amino-4-bromo-2-chlorobenzoate?
ethyl 3-amino-4-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 3-amino-4-bromo-2-chlorobenzoate is sourced from PubChem (CID 171016259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).