ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate

C17H15BrN2O2 — CID 101441131

IUPACethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(Br)cc2)C(C#N)(C#N)C1
InChIInChI=1S/C17H15BrN2O2/c1-2-22-16(21)13-5-8-15(17(9-13,10-19)11-20)12-3-6-14(18)7-4-12/h3-7,15H,2,8-9H2,1H3
InChIKeyBCBILTOHDQRLJS-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.85
Rot. Bonds3

About ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate

ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate (PubChem CID 101441131) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
PubChem CID101441131
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Nameethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccc(Br)cc2)C(C#N)(C#N)C1
InChIInChI=1S/C17H15BrN2O2/c1-2-22-16(21)13-5-8-15(17(9-13,10-19)11-20)12-3-6-14(18)7-4-12/h3-7,15H,2,8-9H2,1H3
InChIKeyBCBILTOHDQRLJS-UHFFFAOYSA-N
XLogP3.85
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate
CID 177397861
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
CID 11359773
diethyl (1S,5R,6R)-6-benzoyl-6-cyano-5-phenylcyclohex-2-ene-1,2-dicarboxylate
CID 57381733
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 130205049
ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 14085382
ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate
CID 135007400
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate (CID 101441131) is ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate is CCOC(=O)C1=CCC(c2ccc(Br)cc2)C(C#N)(C#N)C1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate?
The InChIKey is BCBILTOHDQRLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-2-22-16(21)13-5-8-15(17(9-13,10-19)11-20)12-3-6-14(18)7-4-12/h3-7,15H,2,8-9H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate?
ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate is sourced from PubChem (CID 101441131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).