[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate

C18H16BrNO5 — CID 7726125

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16BrNO5/c1-11(2)12-3-5-13(6-4-12)17(21)10-25-18(22)14-7-8-15(19)16(9-14)20(23)24/h3-9,11H,10H2,1-2H3
InChIKeyVRWGJPZLLHZHGT-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.52
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate (PubChem CID 7726125) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
PubChem CID7726125
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16BrNO5/c1-11(2)12-3-5-13(6-4-12)17(21)10-25-18(22)14-7-8-15(19)16(9-14)20(23)24/h3-9,11H,10H2,1-2H3
InChIKeyVRWGJPZLLHZHGT-UHFFFAOYSA-N
XLogP4.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.52
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

phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725919
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1338643
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725896
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725948
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate (CID 7726125) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate is CC(C)c1ccc(C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is VRWGJPZLLHZHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-11(2)12-3-5-13(6-4-12)17(21)10-25-18(22)14-7-8-15(19)16(9-14)20(23)24/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 406.23 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7726125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).