3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile

C19H15FN3O2+ — CID 135978121

IUPAC3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile
SMILESCOc1ccc(Oc2ccc(N)[nH+]c2)c(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C19H14FN3O2/c1-24-15-6-7-16(25-14-5-8-17(22)23-11-14)19(20)18(15)13-4-2-3-12(9-13)10-21/h2-9,11H,1H3,(H2,22,23)/p+1
InChIKeyHFCTWQZEQKMLJH-UHFFFAOYSA-O
MW336.35 g/mol
LogP3.56
Rot. Bonds4

About 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile

3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile (PubChem CID 135978121) has the molecular formula C19H15FN3O2+ and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile
PubChem CID135978121
Molecular FormulaC19H15FN3O2+
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile
SMILESCOc1ccc(Oc2ccc(N)[nH+]c2)c(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C19H14FN3O2/c1-24-15-6-7-16(25-14-5-8-17(22)23-11-14)19(20)18(15)13-4-2-3-12(9-13)10-21/h2-9,11H,1H3,(H2,22,23)/p+1
InChIKeyHFCTWQZEQKMLJH-UHFFFAOYSA-O
XLogP3.56
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(Z,1R)-2-[(Z)-but-2-en-2-yl]sulfanyl-1-hydroxybut-2-enyl]-2-fluoro-6-methoxyphenyl]benzonitrile
CID 178019935
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
3-(3-methoxyphenyl)benzonitrile
CID 4189594
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
1-[3-[2-fluoro-6-methoxy-3-(4-nitrophenoxy)phenyl]phenyl]ethanone
CID 69003311
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
4-(3-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 103202022
3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
CID 123333877
3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378
5-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 82117371
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792137

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile?
The IUPAC name of 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile (CID 135978121) is 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile.
What is the SMILES notation for 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile?
The canonical SMILES for 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile is COc1ccc(Oc2ccc(N)[nH+]c2)c(F)c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile?
The InChIKey is HFCTWQZEQKMLJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14FN3O2/c1-24-15-6-7-16(25-14-5-8-17(22)23-11-14)19(20)18(15)13-4-2-3-12(9-13)10-21/h2-9,11H,1H3,(H2,22,23)/p+1.
What are the key properties of 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile?
3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-aminopyridin-1-ium-3-yl)oxy-2-fluoro-6-methoxyphenyl]benzonitrile is sourced from PubChem (CID 135978121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).