3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile

C11H14N2 — CID 91388424

IUPAC3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile
SMILESC/N=C1\C=CC(C)C(C#N)C=C1C
InChIInChI=1S/C11H14N2/c1-8-4-5-11(13-3)9(2)6-10(8)7-12/h4-6,8,10H,1-3H3/b13-11+
InChIKeyDSVWNMHHBTZVIZ-ACCUITESSA-N
MW174.25 g/mol
LogP2.35
Rot. Bonds

About 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile

3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile (PubChem CID 91388424) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile
PubChem CID91388424
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile
SMILESC/N=C1\C=CC(C)C(C#N)C=C1C
InChIInChI=1S/C11H14N2/c1-8-4-5-11(13-3)9(2)6-10(8)7-12/h4-6,8,10H,1-3H3/b13-11+
InChIKeyDSVWNMHHBTZVIZ-ACCUITESSA-N
XLogP2.35
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
CID 123939725
2,2-Dimethyl-3-methyliminohex-4-enenitrile
CID 91338500
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
5-Methyl-3-methylimino-2-propan-2-ylidenehex-4-enenitrile
CID 123764276
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888
(4Z)-6-methyl-3-methyliminohepta-4,6-dienenitrile
CID 132037222
(2Z)-N-methyl-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethanimidoyl cyanide
CID 144168249
(2Z,5Z)-N,3,7,8-tetramethylnona-2,5-dien-4-imine
CID 155051026
2,6-Dimethyl-2,3-dihydropyridine-3-carbonitrile
CID 161360872

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile?
The IUPAC name of 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile (CID 91388424) is 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile.
What is the SMILES notation for 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile?
The canonical SMILES for 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile is C/N=C1\C=CC(C)C(C#N)C=C1C.
What is the InChIKey of 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile?
The InChIKey is DSVWNMHHBTZVIZ-ACCUITESSA-N. The full InChI is InChI=1S/C11H14N2/c1-8-4-5-11(13-3)9(2)6-10(8)7-12/h4-6,8,10H,1-3H3/b13-11+.
What are the key properties of 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile?
3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile is sourced from PubChem (CID 91388424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).