3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile

C14H12FN6O+ — CID 142231920

IUPAC3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile
SMILESCO[NH+]1C=CC=CC1c1nnn(-c2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C14H11FN6O/c1-22-20-5-3-2-4-13(20)14-17-19-21(18-14)12-7-10(9-16)6-11(15)8-12/h2-8,13H,1H3/p+1
InChIKeyYNOAAYZRSFOUEO-UHFFFAOYSA-O
MW299.29 g/mol
LogP0.24
Rot. Bonds3

About 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile

3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile (PubChem CID 142231920) has the molecular formula C14H12FN6O+ and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile
PubChem CID142231920
Molecular FormulaC14H12FN6O+
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile
SMILESCO[NH+]1C=CC=CC1c1nnn(-c2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C14H11FN6O/c1-22-20-5-3-2-4-13(20)14-17-19-21(18-14)12-7-10(9-16)6-11(15)8-12/h2-8,13H,1H3/p+1
InChIKeyYNOAAYZRSFOUEO-UHFFFAOYSA-O
XLogP0.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile (CID 142231920) is 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile is CO[NH+]1C=CC=CC1c1nnn(-c2cc(F)cc(C#N)c2)n1.
What is the InChIKey of 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile?
The InChIKey is YNOAAYZRSFOUEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11FN6O/c1-22-20-5-3-2-4-13(20)14-17-19-21(18-14)12-7-10(9-16)6-11(15)8-12/h2-8,13H,1H3/p+1.
What are the key properties of 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile?
3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile has a molecular weight of 299.29 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(1-methoxy-1,2-dihydropyridin-1-ium-2-yl)tetrazol-2-yl]benzonitrile is sourced from PubChem (CID 142231920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).