7-fluoro-1-methylisoquinoline-5-carbonitrile

C11H7FN2 — CID 177201125

IUPAC7-fluoro-1-methylisoquinoline-5-carbonitrile
SMILESCc1nccc2c(C#N)cc(F)cc12
InChIInChI=1S/C11H7FN2/c1-7-11-5-9(12)4-8(6-13)10(11)2-3-14-7/h2-5H,1H3
InChIKeyKCXMIOOXDOTWDZ-UHFFFAOYSA-N
MW186.19 g/mol
LogP2.55
Rot. Bonds

About 7-fluoro-1-methylisoquinoline-5-carbonitrile

7-fluoro-1-methylisoquinoline-5-carbonitrile (PubChem CID 177201125) has the molecular formula C11H7FN2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 7-fluoro-1-methylisoquinoline-5-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-methylisoquinoline-5-carbonitrile
PubChem CID177201125
Molecular FormulaC11H7FN2
Molecular Weight186.19 g/mol
Exact Mass186.06
IUPAC Name7-fluoro-1-methylisoquinoline-5-carbonitrile
SMILESCc1nccc2c(C#N)cc(F)cc12
InChIInChI=1S/C11H7FN2/c1-7-11-5-9(12)4-8(6-13)10(11)2-3-14-7/h2-5H,1H3
InChIKeyKCXMIOOXDOTWDZ-UHFFFAOYSA-N
XLogP2.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methylisoquinoline-5-carbonitrile?
The IUPAC name of 7-fluoro-1-methylisoquinoline-5-carbonitrile (CID 177201125) is 7-fluoro-1-methylisoquinoline-5-carbonitrile.
What is the SMILES notation for 7-fluoro-1-methylisoquinoline-5-carbonitrile?
The canonical SMILES for 7-fluoro-1-methylisoquinoline-5-carbonitrile is Cc1nccc2c(C#N)cc(F)cc12.
What is the InChIKey of 7-fluoro-1-methylisoquinoline-5-carbonitrile?
The InChIKey is KCXMIOOXDOTWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2/c1-7-11-5-9(12)4-8(6-13)10(11)2-3-14-7/h2-5H,1H3.
What are the key properties of 7-fluoro-1-methylisoquinoline-5-carbonitrile?
7-fluoro-1-methylisoquinoline-5-carbonitrile has a molecular weight of 186.19 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methylisoquinoline-5-carbonitrile is sourced from PubChem (CID 177201125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).