1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile

C12H13N — CID 174494910

IUPAC1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile
SMILESC=CC1(C2(C#N)CC2)C=CC=CC1
InChIInChI=1S/C12H13N/c1-2-11(6-4-3-5-7-11)12(10-13)8-9-12/h2-6H,1,7-9H2
InChIKeyMXMPDJIUMCHPQX-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.98
Rot. Bonds2

About 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile

1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile (PubChem CID 174494910) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile
PubChem CID174494910
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile
SMILESC=CC1(C2(C#N)CC2)C=CC=CC1
InChIInChI=1S/C12H13N/c1-2-11(6-4-3-5-7-11)12(10-13)8-9-12/h2-6H,1,7-9H2
InChIKeyMXMPDJIUMCHPQX-UHFFFAOYSA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethenylcyclohexa-2,4-dien-1-ol
CID 66814582
5,5-bis(prop-2-enyl)cyclohexa-1,3-diene
CID 174405622
1-propylcyclohexa-2,4-diene-1-carbonitrile
CID 23499843
2-(1-ethenylcyclohexa-2,4-dien-1-yl)ethanol
CID 151533761
(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
CID 158984229
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992
CID 163995556
CID 163995556
N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]acetamide
CID 174428566
(2R)-2-(1-chlorocyclohexa-2,4-dien-1-yl)-2-hydroxyacetonitrile
CID 154217045
5-bromo-5-iodocyclohexa-1,3-diene;hydrate
CID 172757994
2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1H-imidazole
CID 157163161
[2-(1-ethenylcyclohexa-2,4-dien-1-yl)-1-phenylethyl]benzene
CID 175202770

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile (CID 174494910) is 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile is C=CC1(C2(C#N)CC2)C=CC=CC1.
What is the InChIKey of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile?
The InChIKey is MXMPDJIUMCHPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-11(6-4-3-5-7-11)12(10-13)8-9-12/h2-6H,1,7-9H2.
What are the key properties of 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile?
1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile has a molecular weight of 171.24 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenylcyclohexa-2,4-dien-1-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 174494910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).