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

C15H12BrClN2O3 — CID 2571645

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C15H12BrClN2O3/c16-10-2-4-11(5-3-10)19-14(20)8-22-15(21)9-1-6-12(17)13(18)7-9/h1-7H,8,18H2,(H,19,20)
InChIKeyKSCHSLAOYJGBGU-UHFFFAOYSA-N
MW383.63 g/mol
LogP3.48
Rot. Bonds4

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

[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 2571645) has the molecular formula C15H12BrClN2O3 and a molecular weight of 383.63 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID2571645
Molecular FormulaC15H12BrClN2O3
Molecular Weight383.63 g/mol
Exact Mass381.97
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C15H12BrClN2O3/c16-10-2-4-11(5-3-10)19-14(20)8-22-15(21)9-1-6-12(17)13(18)7-9/h1-7H,8,18H2,(H,19,20)
InChIKeyKSCHSLAOYJGBGU-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-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724337
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23964545
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571579
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079069

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 2571645) is [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is KSCHSLAOYJGBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O3/c16-10-2-4-11(5-3-10)19-14(20)8-22-15(21)9-1-6-12(17)13(18)7-9/h1-7H,8,18H2,(H,19,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(4-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-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2571645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).