[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate

C16H12BrNO6 — CID 1338675

IUPAC[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO6/c1-23-15-7-4-11(8-13(15)18(21)22)14(19)9-24-16(20)10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
InChIKeyFYILKIVPMOQAQX-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.41
Rot. Bonds6

About [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate

[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate (PubChem CID 1338675) has the molecular formula C16H12BrNO6 and a molecular weight of 394.18 g/mol. Its IUPAC name is [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
PubChem CID1338675
Molecular FormulaC16H12BrNO6
Molecular Weight394.18 g/mol
Exact Mass392.98
IUPAC Name[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO6/c1-23-15-7-4-11(8-13(15)18(21)22)14(19)9-24-16(20)10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
InChIKeyFYILKIVPMOQAQX-UHFFFAOYSA-N
XLogP3.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
CID 2448007
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98140341
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7489450
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate (CID 1338675) is [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate is COc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate?
The InChIKey is FYILKIVPMOQAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO6/c1-23-15-7-4-11(8-13(15)18(21)22)14(19)9-24-16(20)10-2-5-12(17)6-3-10/h2-8H,9H2,1H3.
What are the key properties of [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate?
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate has a molecular weight of 394.18 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 1338675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).