(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile

C18H17BrN2 — CID 11359773

IUPAC(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
SMILESN#CC1(C#N)C/C=C/CC/C=C\CC1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2/c19-16-10-8-15(9-11-16)17-7-5-3-1-2-4-6-12-18(17,13-20)14-21/h3-6,8-11,17H,1-2,7,12H2/b5-3-,6-4+
InChIKeyHEFIMOVLHOXKKA-CIIODKQPSA-N
MW341.25 g/mol
LogP5.25
Rot. Bonds1

About (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile

(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile (PubChem CID 11359773) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile.

Molecular Properties

Compound Name(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
PubChem CID11359773
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
SMILESN#CC1(C#N)C/C=C/CC/C=C\CC1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2/c19-16-10-8-15(9-11-16)17-7-5-3-1-2-4-6-12-18(17,13-20)14-21/h3-6,8-11,17H,1-2,7,12H2/b5-3-,6-4+
InChIKeyHEFIMOVLHOXKKA-CIIODKQPSA-N
XLogP5.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632
(1R,6R)-1-methyl-6-phenylcyclohex-3-ene-1-carbonitrile
CID 135037492
ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
CID 101441131
(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile
CID 14813941
(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6949403
diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate
CID 177397861
2-(4-chlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 12720675
1-bromo-4-(4-bromocyclohexa-2,4-dien-1-yl)benzene
CID 71134577
2-[2-(4-bromophenyl)cyclopropyl]propanenitrile
CID 174683371
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 3021442

Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile?
The IUPAC name of (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile (CID 11359773) is (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile.
What is the SMILES notation for (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile?
The canonical SMILES for (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile is N#CC1(C#N)C/C=C/CC/C=C\CC1c1ccc(Br)cc1.
What is the InChIKey of (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile?
The InChIKey is HEFIMOVLHOXKKA-CIIODKQPSA-N. The full InChI is InChI=1S/C18H17BrN2/c19-16-10-8-15(9-11-16)17-7-5-3-1-2-4-6-12-18(17,13-20)14-21/h3-6,8-11,17H,1-2,7,12H2/b5-3-,6-4+.
What are the key properties of (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile?
(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile has a molecular weight of 341.25 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile is sourced from PubChem (CID 11359773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).