5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile

C10H9N3 — CID 91031732

IUPAC5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C=CC(C#N)=C(C#N)CC1C
InChIInChI=1S/C10H9N3/c1-7-4-9(6-12)8(5-11)2-3-10(7)13/h2-3,7,13H,4H2,1H3/b13-10+
InChIKeyBQVJHEUYSKHWLN-JLHYYAGUSA-N
MW171.20 g/mol
LogP1.95
Rot. Bonds

About 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile

5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile (PubChem CID 91031732) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile
PubChem CID91031732
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile
SMILES[H]/N=C1\C=CC(C#N)=C(C#N)CC1C
InChIInChI=1S/C10H9N3/c1-7-4-9(6-12)8(5-11)2-3-10(7)13/h2-3,7,13H,4H2,1H3/b13-10+
InChIKeyBQVJHEUYSKHWLN-JLHYYAGUSA-N
XLogP1.95
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-imino-2-(2-methylcyclohepta-2,4,6-trien-1-ylidene)butanenitrile
CID 89013630
6-Imino-4-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 89346723
6-Ethyl-7-iminocyclohepta-1,3-diene-1-carbonitrile
CID 123274492
4-Cyclopropyl-5-iminocyclohepta-1,6-diene-1-carbonitrile
CID 123406796
2-Imino-5-methylcyclohex-3-ene-1-carbonitrile
CID 123575141
3,7-Dimethylcyclohepta-1,4,6-triene-1-carboximidoyl cyanide
CID 141816565
ethane;(6Z,8Z)-5-imino-10-propylidene-1,10a-dihydrobenzo[8]annulene-3-carbonitrile
CID 144013538
(6Z,8Z)-5-imino-10-propylidene-1,10a-dihydrobenzo[8]annulene-3-carbonitrile
CID 144013539

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile?
The IUPAC name of 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile (CID 91031732) is 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile.
What is the SMILES notation for 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile?
The canonical SMILES for 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile is [H]/N=C1\C=CC(C#N)=C(C#N)CC1C.
What is the InChIKey of 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile?
The InChIKey is BQVJHEUYSKHWLN-JLHYYAGUSA-N. The full InChI is InChI=1S/C10H9N3/c1-7-4-9(6-12)8(5-11)2-3-10(7)13/h2-3,7,13H,4H2,1H3/b13-10+.
What are the key properties of 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile?
5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-methylcyclohepta-1,3-diene-1,2-dicarbonitrile is sourced from PubChem (CID 91031732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).