phenacyl 4-bromo-3-nitrobenzoate

C15H10BrNO5 — CID 1422605

IUPACphenacyl 4-bromo-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H10BrNO5/c16-12-7-6-11(8-13(12)17(20)21)15(19)22-9-14(18)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKNCZWTQSTDMQBK-UHFFFAOYSA-N
MW364.15 g/mol
LogP3.40
Rot. Bonds5

About phenacyl 4-bromo-3-nitrobenzoate

phenacyl 4-bromo-3-nitrobenzoate (PubChem CID 1422605) has the molecular formula C15H10BrNO5 and a molecular weight of 364.15 g/mol. Its IUPAC name is phenacyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Namephenacyl 4-bromo-3-nitrobenzoate
PubChem CID1422605
Molecular FormulaC15H10BrNO5
Molecular Weight364.15 g/mol
Exact Mass362.97
IUPAC Namephenacyl 4-bromo-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H10BrNO5/c16-12-7-6-11(8-13(12)17(20)21)15(19)22-9-14(18)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKNCZWTQSTDMQBK-UHFFFAOYSA-N
XLogP3.40
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 53.40
H-Bond Donors ≤ 50
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-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725896
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
phenacyl 3-bromo-4-methylbenzoate
CID 882326
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725919
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-bromo-3-nitrobenzoate?
The IUPAC name of phenacyl 4-bromo-3-nitrobenzoate (CID 1422605) is phenacyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for phenacyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for phenacyl 4-bromo-3-nitrobenzoate is O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of phenacyl 4-bromo-3-nitrobenzoate?
The InChIKey is KNCZWTQSTDMQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO5/c16-12-7-6-11(8-13(12)17(20)21)15(19)22-9-14(18)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of phenacyl 4-bromo-3-nitrobenzoate?
phenacyl 4-bromo-3-nitrobenzoate has a molecular weight of 364.15 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 1422605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).