[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate

C15H11BrN2O5 — CID 2502037

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1
InChIInChI=1S/C15H11BrN2O5/c16-11-2-1-3-12(8-11)17-14(19)9-23-15(20)10-4-6-13(7-5-10)18(21)22/h1-8H,9H2,(H,17,19)
InChIKeyYZCNOCKUUULZNG-UHFFFAOYSA-N
MW379.17 g/mol
LogP3.15
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate

[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2502037) has the molecular formula C15H11BrN2O5 and a molecular weight of 379.17 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2502037
Molecular FormulaC15H11BrN2O5
Molecular Weight379.17 g/mol
Exact Mass377.99
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1
InChIInChI=1S/C15H11BrN2O5/c16-11-2-1-3-12(8-11)17-14(19)9-23-15(20)10-4-6-13(7-5-10)18(21)22/h1-8H,9H2,(H,17,19)
InChIKeyYZCNOCKUUULZNG-UHFFFAOYSA-N
XLogP3.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 53.15
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-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7666010
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 8713877

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate (CID 2502037) is [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is YZCNOCKUUULZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O5/c16-11-2-1-3-12(8-11)17-14(19)9-23-15(20)10-4-6-13(7-5-10)18(21)22/h1-8H,9H2,(H,17,19).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate?
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 379.17 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2502037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).