[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate

C15H10BrClN2O5 — CID 4303041

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrClN2O5/c16-10-3-1-2-9(6-10)15(21)24-8-14(20)18-12-5-4-11(17)7-13(12)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyPUAGOXHAUJCXPR-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.81
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate (PubChem CID 4303041) has the molecular formula C15H10BrClN2O5 and a molecular weight of 413.61 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
PubChem CID4303041
Molecular FormulaC15H10BrClN2O5
Molecular Weight413.61 g/mol
Exact Mass411.95
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrClN2O5/c16-10-3-1-2-9(6-10)15(21)24-8-14(20)18-12-5-4-11(17)7-13(12)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyPUAGOXHAUJCXPR-UHFFFAOYSA-N
XLogP3.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55553078
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35643288

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate (CID 4303041) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is PUAGOXHAUJCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O5/c16-10-3-1-2-9(6-10)15(21)24-8-14(20)18-12-5-4-11(17)7-13(12)19(22)23/h1-7H,8H2,(H,18,20).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 413.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 4303041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).