[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate

C16H12BrNO5 — CID 7795076

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)c2cccc(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO5/c1-10-13(6-3-7-14(10)18(21)22)16(20)23-9-15(19)11-4-2-5-12(17)8-11/h2-8H,9H2,1H3
InChIKeyLZCUFQAJAUTXMA-UHFFFAOYSA-N
MW378.18 g/mol
LogP3.71
Rot. Bonds5

About [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 7795076) has the molecular formula C16H12BrNO5 and a molecular weight of 378.18 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID7795076
Molecular FormulaC16H12BrNO5
Molecular Weight378.18 g/mol
Exact Mass376.99
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)c2cccc(Br)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO5/c1-10-13(6-3-7-14(10)18(21)22)16(20)23-9-15(19)11-4-2-5-12(17)8-11/h2-8H,9H2,1H3
InChIKeyLZCUFQAJAUTXMA-UHFFFAOYSA-N
XLogP3.71
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.71
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

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416477
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2680087
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CID 789329
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564204
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 7795076) is [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)c2cccc(Br)c2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is LZCUFQAJAUTXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO5/c1-10-13(6-3-7-14(10)18(21)22)16(20)23-9-15(19)11-4-2-5-12(17)8-11/h2-8H,9H2,1H3.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 378.18 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7795076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).