ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate

C16H19BrO3 — CID 57444871

IUPACethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C16H19BrO3/c1-2-20-16(19)14-8-4-6-12(15(14)18)9-11-5-3-7-13(17)10-11/h3,5,7,10,12,14H,2,4,6,8-9H2,1H3
InChIKeyBGNWCLNNSRMJSC-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.54
Rot. Bonds4

About ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate

ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 57444871) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate
PubChem CID57444871
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Nameethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Cc2cccc(Br)c2)C1=O
InChIInChI=1S/C16H19BrO3/c1-2-20-16(19)14-8-4-6-12(15(14)18)9-11-5-3-7-13(17)10-11/h3,5,7,10,12,14H,2,4,6,8-9H2,1H3
InChIKeyBGNWCLNNSRMJSC-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
CID 143751733
ethyl (2R)-1-[(3-bromophenyl)methyl]piperidin-1-ium-2-carboxylate
CID 6939781
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
CID 14611061
ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46109661
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11046876
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
CID 82252135

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate (CID 57444871) is ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CCCC(Cc2cccc(Br)c2)C1=O.
What is the InChIKey of ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is BGNWCLNNSRMJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-2-20-16(19)14-8-4-6-12(15(14)18)9-11-5-3-7-13(17)10-11/h3,5,7,10,12,14H,2,4,6,8-9H2,1H3.
What are the key properties of ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate?
ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 339.23 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 57444871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).