5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile

C13H10FN3O — CID 89434640

IUPAC5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC([C@@H]2CC(=O)c3cncn32)C(F)=C1
InChIInChI=1S/C13H10FN3O/c14-10-3-8(5-15)1-2-9(10)11-4-13(18)12-6-16-7-17(11)12/h1,3,6-7,9,11H,2,4H2/t9?,11-/m0/s1
InChIKeyCFWBVTJWVRFSED-UMJHXOGRSA-N
MW243.24 g/mol
LogP2.33
Rot. Bonds1

About 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile

5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89434640) has the molecular formula C13H10FN3O and a molecular weight of 243.24 g/mol. Its IUPAC name is 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID89434640
Molecular FormulaC13H10FN3O
Molecular Weight243.24 g/mol
Exact Mass243.08
IUPAC Name5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC([C@@H]2CC(=O)c3cncn32)C(F)=C1
InChIInChI=1S/C13H10FN3O/c14-10-3-8(5-15)1-2-9(10)11-4-13(18)12-6-16-7-17(11)12/h1,3,6-7,9,11H,2,4H2/t9?,11-/m0/s1
InChIKeyCFWBVTJWVRFSED-UMJHXOGRSA-N
XLogP2.33
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 89434640) is 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCC([C@@H]2CC(=O)c3cncn32)C(F)=C1.
What is the InChIKey of 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is CFWBVTJWVRFSED-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H10FN3O/c14-10-3-8(5-15)1-2-9(10)11-4-13(18)12-6-16-7-17(11)12/h1,3,6-7,9,11H,2,4H2/t9?,11-/m0/s1.
What are the key properties of 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile?
5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 243.24 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89434640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).