[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate

C13H12BrNO5 — CID 7726068

IUPAC[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrNO5/c14-9-6-5-8(7-10(9)15(18)19)13(17)20-12-4-2-1-3-11(12)16/h5-7,12H,1-4H2/t12-/m1/s1
InChIKeyVSBAGSFGMNSUHG-GFCCVEGCSA-N
MW342.15 g/mol
LogP3.03
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate

[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate (PubChem CID 7726068) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
PubChem CID7726068
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12BrNO5/c14-9-6-5-8(7-10(9)15(18)19)13(17)20-12-4-2-1-3-11(12)16/h5-7,12H,1-4H2/t12-/m1/s1
InChIKeyVSBAGSFGMNSUHG-GFCCVEGCSA-N
XLogP3.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 53.03
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

[(3S)-2-oxooxolan-3-yl] 4-bromo-3-nitrobenzoate
CID 7363318
oxetan-3-yl 4-bromo-3-nitrobenzoate
CID 102608476
(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate
CID 3306778
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148
(2-oxocycloheptyl) benzoate
CID 12723134
[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363590
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331816
(2-oxocyclohexyl) 5-bromofuran-2-carboxylate
CID 3625853
[(1S)-2-oxocyclohexyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171323

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate (CID 7726068) is [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate is O=C(O[C@@H]1CCCCC1=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate?
The InChIKey is VSBAGSFGMNSUHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-9-6-5-8(7-10(9)15(18)19)13(17)20-12-4-2-1-3-11(12)16/h5-7,12H,1-4H2/t12-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate?
[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate has a molecular weight of 342.15 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7726068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).