ethyl 3-amino-2-(2,6-dibromoanilino)benzoate

C15H14Br2N2O2 — CID 107602732

IUPACethyl 3-amino-2-(2,6-dibromoanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1c(Br)cccc1Br
InChIInChI=1S/C15H14Br2N2O2/c1-2-21-15(20)9-5-3-8-12(18)13(9)19-14-10(16)6-4-7-11(14)17/h3-8,19H,2,18H2,1H3
InChIKeyGSONJWVVDDYWDU-UHFFFAOYSA-N
MW414.10 g/mol
LogP4.71
Rot. Bonds4

About ethyl 3-amino-2-(2,6-dibromoanilino)benzoate

ethyl 3-amino-2-(2,6-dibromoanilino)benzoate (PubChem CID 107602732) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is ethyl 3-amino-2-(2,6-dibromoanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(2,6-dibromoanilino)benzoate
PubChem CID107602732
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Nameethyl 3-amino-2-(2,6-dibromoanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1c(Br)cccc1Br
InChIInChI=1S/C15H14Br2N2O2/c1-2-21-15(20)9-5-3-8-12(18)13(9)19-14-10(16)6-4-7-11(14)17/h3-8,19H,2,18H2,1H3
InChIKeyGSONJWVVDDYWDU-UHFFFAOYSA-N
XLogP4.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 54.71
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 3-amino-2-(2-bromo-5-chloroanilino)benzoate
CID 115935390
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate
CID 107370283
ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
CID 115934370
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
CID 114109411
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(2,6-dibromoanilino)benzoate?
The IUPAC name of ethyl 3-amino-2-(2,6-dibromoanilino)benzoate (CID 107602732) is ethyl 3-amino-2-(2,6-dibromoanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(2,6-dibromoanilino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(2,6-dibromoanilino)benzoate is CCOC(=O)c1cccc(N)c1Nc1c(Br)cccc1Br.
What is the InChIKey of ethyl 3-amino-2-(2,6-dibromoanilino)benzoate?
The InChIKey is GSONJWVVDDYWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-2-21-15(20)9-5-3-8-12(18)13(9)19-14-10(16)6-4-7-11(14)17/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-2-(2,6-dibromoanilino)benzoate?
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate has a molecular weight of 414.10 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(2,6-dibromoanilino)benzoate is sourced from PubChem (CID 107602732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).