[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

C15H12BrClN2O3 — CID 2571699

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1Cl
InChIInChI=1S/C15H12BrClN2O3/c16-10-2-1-3-11(7-10)19-14(20)8-22-15(21)9-4-5-12(17)13(18)6-9/h1-7H,8,18H2,(H,19,20)
InChIKeyLPJAPGAPRCOSJR-UHFFFAOYSA-N
MW383.63 g/mol
LogP3.48
Rot. Bonds4

About [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 2571699) has the molecular formula C15H12BrClN2O3 and a molecular weight of 383.63 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID2571699
Molecular FormulaC15H12BrClN2O3
Molecular Weight383.63 g/mol
Exact Mass381.97
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1Cl
InChIInChI=1S/C15H12BrClN2O3/c16-10-2-1-3-11(7-10)19-14(20)8-22-15(21)9-4-5-12(17)13(18)6-9/h1-7H,8,18H2,(H,19,20)
InChIKeyLPJAPGAPRCOSJR-UHFFFAOYSA-N
XLogP3.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 53.48
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

[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079069
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723782
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(3-acetylanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950588
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-(3-bromoanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991384
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 2571699) is [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1Cl.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is LPJAPGAPRCOSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O3/c16-10-2-1-3-11(7-10)19-14(20)8-22-15(21)9-4-5-12(17)13(18)6-9/h1-7H,8,18H2,(H,19,20).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 383.63 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2571699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).