3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile

C9H9FN2 — CID 123939725

IUPAC3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
SMILESC/N=C1\C=CCC(F)C=C1C#N
InChIInChI=1S/C9H9FN2/c1-12-9-4-2-3-8(10)5-7(9)6-11/h2,4-5,8H,3H2,1H3/b12-9+
InChIKeyNPDBOMSDPSAPOC-FMIVXFBMSA-N
MW164.18 g/mol
LogP1.81
Rot. Bonds

About 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile

3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile (PubChem CID 123939725) has the molecular formula C9H9FN2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
PubChem CID123939725
Molecular FormulaC9H9FN2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
SMILESC/N=C1\C=CCC(F)C=C1C#N
InChIInChI=1S/C9H9FN2/c1-12-9-4-2-3-8(10)5-7(9)6-11/h2,4-5,8H,3H2,1H3/b12-9+
InChIKeyNPDBOMSDPSAPOC-FMIVXFBMSA-N
XLogP1.81
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.81
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

3,7-Dimethyl-4-methyliminocyclohepta-2,5-diene-1-carbonitrile
CID 91388424
(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
CID 123328094
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
(2E)-2-methyl-4-methyliminohexa-2,5-dienenitrile
CID 123676535
5-Methyl-3-methylimino-2-propan-2-ylidenehex-4-enenitrile
CID 123764276
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888
(3Z,5E,8E,11Z)-3,6,9-trimethyl-2-methylidene-7-methyliminotetradeca-3,5,8,11-tetraenenitrile
CID 126491160
7-methyl-4H-azepine-6-carbonitrile
CID 129196364
(4Z)-6-methyl-3-methyliminohepta-4,6-dienenitrile
CID 132037222
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
CID 139385990
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane
CID 142380159
7-methyl-4H-azepine-3-carbonitrile
CID 143838550

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile?
The IUPAC name of 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile (CID 123939725) is 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile is C/N=C1\C=CCC(F)C=C1C#N.
What is the InChIKey of 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile?
The InChIKey is NPDBOMSDPSAPOC-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H9FN2/c1-12-9-4-2-3-8(10)5-7(9)6-11/h2,4-5,8H,3H2,1H3/b12-9+.
What are the key properties of 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile?
3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile has a molecular weight of 164.18 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile is sourced from PubChem (CID 123939725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).