3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride

C14H9ClFN3 — CID 69220973

IUPAC3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride
SMILESCc1nc(C#Cc2cc(F)cc(C#N)c2)cc[nH+]1.[Cl-]
InChIInChI=1S/C14H8FN3.ClH/c1-10-17-5-4-14(18-10)3-2-11-6-12(9-16)8-13(15)7-11;/h4-8H,1H3;1H
InChIKeyLOAKDPXZMYXYOK-UHFFFAOYSA-N
MW273.70 g/mol
LogP-1.38
Rot. Bonds

About 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride

3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride (PubChem CID 69220973) has the molecular formula C14H9ClFN3 and a molecular weight of 273.70 g/mol. Its IUPAC name is 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride.

Molecular Properties

Compound Name3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride
PubChem CID69220973
Molecular FormulaC14H9ClFN3
Molecular Weight273.70 g/mol
Exact Mass273.05
IUPAC Name3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride
SMILESCc1nc(C#Cc2cc(F)cc(C#N)c2)cc[nH+]1.[Cl-]
InChIInChI=1S/C14H8FN3.ClH/c1-10-17-5-4-14(18-10)3-2-11-6-12(9-16)8-13(15)7-11;/h4-8H,1H3;1H
InChIKeyLOAKDPXZMYXYOK-UHFFFAOYSA-N
XLogP-1.38
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.70
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride?
The IUPAC name of 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride (CID 69220973) is 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride.
What is the SMILES notation for 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride?
The canonical SMILES for 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride is Cc1nc(C#Cc2cc(F)cc(C#N)c2)cc[nH+]1.[Cl-].
What is the InChIKey of 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride?
The InChIKey is LOAKDPXZMYXYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3.ClH/c1-10-17-5-4-14(18-10)3-2-11-6-12(9-16)8-13(15)7-11;/h4-8H,1H3;1H.
What are the key properties of 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride?
3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride has a molecular weight of 273.70 g/mol, XLogP of -1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(2-methylpyrimidin-1-ium-4-yl)ethynyl]benzonitrile chloride is sourced from PubChem (CID 69220973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).