4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile

C11H12N2 — CID 123406796

IUPAC4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile
SMILES[H]/N=C1\C=CC(C#N)=CCC1C1CC1
InChIInChI=1S/C11H12N2/c12-7-8-1-5-10(9-3-4-9)11(13)6-2-8/h1-2,6,9-10,13H,3-5H2/b13-11+
InChIKeyMZEHOZAFJADJID-ACCUITESSA-N
MW172.23 g/mol
LogP2.44
Rot. Bonds1

About 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile

4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile (PubChem CID 123406796) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile.

Molecular Properties

Compound Name4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile
PubChem CID123406796
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile
SMILES[H]/N=C1\C=CC(C#N)=CCC1C1CC1
InChIInChI=1S/C11H12N2/c12-7-8-1-5-10(9-3-4-9)11(13)6-2-8/h1-2,6,9-10,13H,3-5H2/b13-11+
InChIKeyMZEHOZAFJADJID-ACCUITESSA-N
XLogP2.44
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile
CID 91031732
1-(6-Methyl-4-bicyclo[5.1.0]octa-2,4-dienyl)ethanimine
CID 91246055
6-Ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile
CID 123274492
(E)-5-cyclopropyl-2-ethenyl-5-iminopent-2-enenitrile
CID 124007804

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile?
The IUPAC name of 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile (CID 123406796) is 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile.
What is the SMILES notation for 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile?
The canonical SMILES for 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile is [H]/N=C1\C=CC(C#N)=CCC1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile?
The InChIKey is MZEHOZAFJADJID-ACCUITESSA-N. The full InChI is InChI=1S/C11H12N2/c12-7-8-1-5-10(9-3-4-9)11(13)6-2-8/h1-2,6,9-10,13H,3-5H2/b13-11+.
What are the key properties of 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile?
4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile is sourced from PubChem (CID 123406796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).