6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile

C10H12N2 — CID 123274492

IUPAC6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile
SMILES[H]/N=C1/C(C#N)=CC=CCC1CC
InChIInChI=1S/C10H12N2/c1-2-8-5-3-4-6-9(7-11)10(8)12/h3-4,6,8,12H,2,5H2,1H3/b12-10+
InChIKeyVSTNNRTXPCMCFS-ZRDIBKRKSA-N
MW160.22 g/mol
LogP2.44
Rot. Bonds1

About 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile

6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile (PubChem CID 123274492) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile
PubChem CID123274492
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile
SMILES[H]/N=C1/C(C#N)=CC=CCC1CC
InChIInChI=1S/C10H12N2/c1-2-8-5-3-4-6-9(7-11)10(8)12/h3-4,6,8,12H,2,5H2,1H3/b12-10+
InChIKeyVSTNNRTXPCMCFS-ZRDIBKRKSA-N
XLogP2.44
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Ethanimidoyl-3-methylpent-2-enedinitrile
CID 56628792
(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
CID 89013630
(1R)-N,6-dimethylcyclohepta-2,4-diene-1-carboximidoyl cyanide
CID 89330901
6-Imino-4-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 89346723
5-Imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile
CID 91031732
3-Propanimidoylcyclopropene-1-carbonitrile
CID 121480677
4-Cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile
CID 123406796
2-Imino-5-methylcyclohex-3-ene-1-carbonitrile
CID 123575141
6-Ethyl-4-iminocyclohex-2-ene-1-carbonitrile
CID 123714000
4-imino-6H-heptalene-3-carbonitrile
CID 123892821
(E)-5-cyclopropyl-2-ethenyl-5-iminopent-2-enenitrile
CID 124007804
3,7-Dimethylcyclohepta-1,4,6-triene-1-carboximidoyl cyanide
CID 141816565

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile?
The IUPAC name of 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile (CID 123274492) is 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile is [H]/N=C1/C(C#N)=CC=CCC1CC.
What is the InChIKey of 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile?
The InChIKey is VSTNNRTXPCMCFS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H12N2/c1-2-8-5-3-4-6-9(7-11)10(8)12/h3-4,6,8,12H,2,5H2,1H3/b12-10+.
What are the key properties of 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile?
6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile has a molecular weight of 160.22 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 6-ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 123274492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).