2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile

C13H13FN4 — CID 70183672

IUPAC2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(F)C=CC/C1=N\CCCn1ccnc1
InChIInChI=1S/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3,6,8,10H,2,4-5,7H2/b17-13+
InChIKeyWFDDMGRGHDSDFI-GHRIWEEISA-N
MW244.27 g/mol
LogP2.42
Rot. Bonds4

About 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile

2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 70183672) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID70183672
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(F)C=CC/C1=N\CCCn1ccnc1
InChIInChI=1S/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3,6,8,10H,2,4-5,7H2/b17-13+
InChIKeyWFDDMGRGHDSDFI-GHRIWEEISA-N
XLogP2.42
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile (CID 70183672) is 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile is N#CC1=C(F)C=CC/C1=N\CCCn1ccnc1.
What is the InChIKey of 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is WFDDMGRGHDSDFI-GHRIWEEISA-N. The full InChI is InChI=1S/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3,6,8,10H,2,4-5,7H2/b17-13+.
What are the key properties of 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile?
2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-imidazol-1-ylpropylimino)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 70183672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).