4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile

C13H12FN3 — CID 66885895

IUPAC4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CC(F)(C2CCc3cncn32)C=C1
InChIInChI=1S/C13H12FN3/c14-13(5-3-10(7-15)4-6-13)12-2-1-11-8-16-9-17(11)12/h3-6,8-10,12H,1-2H2
InChIKeyXVFOMSZDZGGNKI-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.34
Rot. Bonds1

About 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile

4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile (PubChem CID 66885895) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile
PubChem CID66885895
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CC(F)(C2CCc3cncn32)C=C1
InChIInChI=1S/C13H12FN3/c14-13(5-3-10(7-15)4-6-13)12-2-1-11-8-16-9-17(11)12/h3-6,8-10,12H,1-2H2
InChIKeyXVFOMSZDZGGNKI-UHFFFAOYSA-N
XLogP2.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 66885896
4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 89434641
(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile
CID 130250600
5-(2-cyclohexyl-2-fluoroethyl)-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
CID 130455684
12-Fluoro-7-(9-fluorononyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-2,4,9,11-tetraene
CID 132218373
9-Fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene
CID 134292067
6-fluoro-5-(1-methylpiperidin-4-yl)-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
CID 163851171
6-fluoro-1-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole
CID 169975606
1-Ethyl-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]imidazole
CID 175970345
(6R)-6-fluoro-1-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole
CID 176598955
(6S)-6-fluoro-1-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole
CID 176599104
(6R)-6-fluoro-3-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole
CID 176599320

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile (CID 66885895) is 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile is N#CC1C=CC(F)(C2CCc3cncn32)C=C1.
What is the InChIKey of 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is XVFOMSZDZGGNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3/c14-13(5-3-10(7-15)4-6-13)12-2-1-11-8-16-9-17(11)12/h3-6,8-10,12H,1-2H2.
What are the key properties of 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile?
4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 229.26 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 66885895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).