benzyl 4-bromo-3-oxocyclohexane-1-carboxylate

C14H15BrO3 — CID 146240374

IUPACbenzyl 4-bromo-3-oxocyclohexane-1-carboxylate
SMILESO=C1CC(C(=O)OCc2ccccc2)CCC1Br
InChIInChI=1S/C14H15BrO3/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyFTROEZVLIGWHGB-UHFFFAOYSA-N
MW311.17 g/mol
LogP2.86
Rot. Bonds3

About benzyl 4-bromo-3-oxocyclohexane-1-carboxylate

benzyl 4-bromo-3-oxocyclohexane-1-carboxylate (PubChem CID 146240374) has the molecular formula C14H15BrO3 and a molecular weight of 311.17 g/mol. Its IUPAC name is benzyl 4-bromo-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-bromo-3-oxocyclohexane-1-carboxylate
PubChem CID146240374
Molecular FormulaC14H15BrO3
Molecular Weight311.17 g/mol
Exact Mass310.02
IUPAC Namebenzyl 4-bromo-3-oxocyclohexane-1-carboxylate
SMILESO=C1CC(C(=O)OCc2ccccc2)CCC1Br
InChIInChI=1S/C14H15BrO3/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyFTROEZVLIGWHGB-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-3-oxocyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-bromo-3-oxocyclohexane-1-carboxylate (CID 146240374) is benzyl 4-bromo-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-bromo-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-bromo-3-oxocyclohexane-1-carboxylate is O=C1CC(C(=O)OCc2ccccc2)CCC1Br.
What is the InChIKey of benzyl 4-bromo-3-oxocyclohexane-1-carboxylate?
The InChIKey is FTROEZVLIGWHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of benzyl 4-bromo-3-oxocyclohexane-1-carboxylate?
benzyl 4-bromo-3-oxocyclohexane-1-carboxylate has a molecular weight of 311.17 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 146240374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).