3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile

C12H17BrN2O2 — CID 134934427

IUPAC3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile
SMILESCCOC1N(C2CCCCC2)C(=O)C1(Br)C#N
InChIInChI=1S/C12H17BrN2O2/c1-2-17-11-12(13,8-14)10(16)15(11)9-6-4-3-5-7-9/h9,11H,2-7H2,1H3
InChIKeyGVPBJTINFQCIEZ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.18
Rot. Bonds3

About 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile

3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile (PubChem CID 134934427) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile
PubChem CID134934427
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile
SMILESCCOC1N(C2CCCCC2)C(=O)C1(Br)C#N
InChIInChI=1S/C12H17BrN2O2/c1-2-17-11-12(13,8-14)10(16)15(11)9-6-4-3-5-7-9/h9,11H,2-7H2,1H3
InChIKeyGVPBJTINFQCIEZ-UHFFFAOYSA-N
XLogP2.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.18
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

(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile
CID 102090917
1-cyclohexyl-4-ethoxy-5,5-dimethylimidazolidine-2-thione
CID 4578430
1-bromo-3-ethoxycyclobutane-1-carbonitrile
CID 106824047
1-cyclohexyl-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64958809
ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 130432586
6-cycloheptyl-5-methyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83243483
ethoxycyclooctane
CID 13427982
(4R)-1-cyclohexyl-4-methylazetidin-2-one
CID 177433299
diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
CID 7832466
1-cycloheptyl-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946696
1-cyclopentyl-6-cyclopropyl-3-ethyl-3-methylpiperazine-2,5-dione
CID 82936883
1-cyclohexyl-3-cyclopropyl-3-methyl-6-propylpiperazine-2,5-dione
CID 82924808

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile?
The IUPAC name of 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile (CID 134934427) is 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile.
What is the SMILES notation for 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile?
The canonical SMILES for 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile is CCOC1N(C2CCCCC2)C(=O)C1(Br)C#N.
What is the InChIKey of 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile?
The InChIKey is GVPBJTINFQCIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-2-17-11-12(13,8-14)10(16)15(11)9-6-4-3-5-7-9/h9,11H,2-7H2,1H3.
What are the key properties of 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile?
3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile has a molecular weight of 301.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-cyclohexyl-2-ethoxy-4-oxoazetidine-3-carbonitrile is sourced from PubChem (CID 134934427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).