cyclohexa-1,3-diene-1-carbonitrile

C7H7N — CID 13153847

IUPACcyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CCC1
InChIInChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h1-2,4H,3,5H2
InChIKeyIYNBCAUGMZQCQI-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.79
Rot. Bonds

About cyclohexa-1,3-diene-1-carbonitrile

cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 13153847) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Namecyclohexa-1,3-diene-1-carbonitrile
PubChem CID13153847
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Namecyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=CCC1
InChIInChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h1-2,4H,3,5H2
InChIKeyIYNBCAUGMZQCQI-UHFFFAOYSA-N
XLogP1.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclopentadienecarbonitrile
CID 141366
2-Cyanophenylzinc bromide
CID 4229823
Zinc bromide 4-cyanobenzen-1-ide (1/1/1)
CID 5073750
4-Cyanophenylzinc bromide
CID 18188582
Lithium, (4-cyanophenyl)-
CID 12276954
1-Cyano-1,4-cyclopentadiene
CID 12156911
1,3-Cyclopentadiene-1,2-dicarbonitrile
CID 12846952
4-Methyl-cyclopenta-1,3-dienecarbonitrile
CID 15566433
2-Cyclohexenylidenemalononitrile
CID 556620
1,3-Cyclopentadiene-1,3-dicarbonitrile
CID 12846953
4-Cyanophenylmagnesium chloride
CID 11252171
Magnesium;benzonitrile;chloride
CID 11263669

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of cyclohexa-1,3-diene-1-carbonitrile (CID 13153847) is cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is IYNBCAUGMZQCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c8-6-7-4-2-1-3-5-7/h1-2,4H,3,5H2.
What are the key properties of cyclohexa-1,3-diene-1-carbonitrile?
cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 105.14 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 13153847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).