ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate

C15H14BrClN2O2 — CID 103481240

IUPACethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1cccc(Cl)c1Br
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)10-8-9(18)6-7-12(10)19-13-5-3-4-11(17)14(13)16/h3-8,19H,2,18H2,1H3
InChIKeyLCRHWLMQMBGGPQ-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.61
Rot. Bonds4

About ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate

ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate (PubChem CID 103481240) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
PubChem CID103481240
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Nameethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Nc1cccc(Cl)c1Br
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)10-8-9(18)6-7-12(10)19-13-5-3-4-11(17)14(13)16/h3-8,19H,2,18H2,1H3
InChIKeyLCRHWLMQMBGGPQ-UHFFFAOYSA-N
XLogP4.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-(3-chloro-2-fluoroanilino)benzoate
CID 63425405
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 5-amino-2-(2,5-dibromoanilino)benzoate
CID 63423432
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
2-bromo-1-N-(2-bromo-3-chlorophenyl)benzene-1,4-diamine
CID 103477453
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
CID 63423036

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate?
The IUPAC name of ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate (CID 103481240) is ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate?
The canonical SMILES for ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate is CCOC(=O)c1cc(N)ccc1Nc1cccc(Cl)c1Br.
What is the InChIKey of ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate?
The InChIKey is LCRHWLMQMBGGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-2-21-15(20)10-8-9(18)6-7-12(10)19-13-5-3-4-11(17)14(13)16/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate?
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate has a molecular weight of 369.65 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate is sourced from PubChem (CID 103481240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).