1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile

C8H5BrN2 — CID 155672936

IUPAC1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESN#CC1C=CC=CC1(Br)C#N
InChIInChI=1S/C8H5BrN2/c9-8(6-11)4-2-1-3-7(8)5-10/h1-4,7H
InChIKeyPVQZIQPFKHBKGU-UHFFFAOYSA-N
MW209.05 g/mol
LogP1.91
Rot. Bonds

About 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile

1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile (PubChem CID 155672936) has the molecular formula C8H5BrN2 and a molecular weight of 209.05 g/mol. Its IUPAC name is 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile
PubChem CID155672936
Molecular FormulaC8H5BrN2
Molecular Weight209.05 g/mol
Exact Mass207.96
IUPAC Name1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile
SMILESN#CC1C=CC=CC1(Br)C#N
InChIInChI=1S/C8H5BrN2/c9-8(6-11)4-2-1-3-7(8)5-10/h1-4,7H
InChIKeyPVQZIQPFKHBKGU-UHFFFAOYSA-N
XLogP1.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile
CID 14111381
6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 66766829
cyclohexa-3,5-diene-1,2-dicarbonitrile
CID 14338146
6-(2-methoxyethoxy)-6-nitrocyclohexa-2,4-diene-1-carbonitrile
CID 68823887
7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile
CID 12743591
4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile
CID 174912149
2-[(1R,6S)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]acetonitrile
CID 121226905
1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane
CID 87907670
6-cyano-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)cyclohexa-2,4-diene-1-carboxamide
CID 166873025
6-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 70012975
6-amino-6-bromocyclohexa-2,4-dien-1-ol
CID 68848046
6-bromo-6-iodocyclohexa-2,4-dien-1-ol
CID 154174445

Frequently Asked Questions

What is the IUPAC name of 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile?
The IUPAC name of 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile (CID 155672936) is 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile.
What is the SMILES notation for 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile?
The canonical SMILES for 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile is N#CC1C=CC=CC1(Br)C#N.
What is the InChIKey of 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile?
The InChIKey is PVQZIQPFKHBKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2/c9-8(6-11)4-2-1-3-7(8)5-10/h1-4,7H.
What are the key properties of 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile?
1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile has a molecular weight of 209.05 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile is sourced from PubChem (CID 155672936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).