4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile

C13H11FN2O — CID 123188746

IUPAC4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESCCC1=C(F)C(c2ncco2)=CC(C#N)=CC1
InChIInChI=1S/C13H11FN2O/c1-2-10-4-3-9(8-15)7-11(12(10)14)13-16-5-6-17-13/h3,5-7H,2,4H2,1H3
InChIKeyGYZGKMAEXIXXHT-UHFFFAOYSA-N
MW230.24 g/mol
LogP3.55
Rot. Bonds2

About 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile

4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 123188746) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID123188746
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESCCC1=C(F)C(c2ncco2)=CC(C#N)=CC1
InChIInChI=1S/C13H11FN2O/c1-2-10-4-3-9(8-15)7-11(12(10)14)13-16-5-6-17-13/h3,5-7H,2,4H2,1H3
InChIKeyGYZGKMAEXIXXHT-UHFFFAOYSA-N
XLogP3.55
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide
CID 134996999
2-(3-Fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazole
CID 91401288
(2E,3Z)-2-ethylidene-5-fluoro-4-(1,3-oxazol-2-yl)hexa-3,5-dienenitrile
CID 138528295
(2Z,5Z)-5-fluoro-N-methyl-N-(3-methylbuta-1,3-dien-2-yl)-6-(1,3-oxazol-2-yl)hexa-2,5-dien-3-amine
CID 153601584
2-[(E)-3-fluorobut-1-enyl]-1,3-oxazole
CID 144057687
2-(4-Fluorobenzene-6-id-1-yl)-1,3-oxazole;iridium
CID 21032976
2-Cyclohexa-1,5-dien-1-yl-1,3-oxazole
CID 53416081
4-(1,3-Oxazol-2-yl)cyclohexa-2,4-dien-1-ol
CID 53680095
2-Hexa-1,3-dienyl-1,3-oxazole
CID 53737009
1-Methyl-3-(oxazol-2-yl)-1,2,5,6-tetrahydropyridine
CID 54089363
2-Pent-2-en-2-yl-1,3-oxazole
CID 57011498
2-(3H-pyridin-1-ium-4-yl)-1,3-oxazole
CID 57025348

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile (CID 123188746) is 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile is CCC1=C(F)C(c2ncco2)=CC(C#N)=CC1.
What is the InChIKey of 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is GYZGKMAEXIXXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-2-10-4-3-9(8-15)7-11(12(10)14)13-16-5-6-17-13/h3,5-7H,2,4H2,1H3.
What are the key properties of 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile?
4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 230.24 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-(1,3-oxazol-2-yl)cyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 123188746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).