4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid

C17H11FN2O2 — CID 58056706

IUPAC4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid
SMILESCc1cc2c(C#N)cc(-c3ccc(C(=O)O)cc3)n2cc1F
InChIInChI=1S/C17H11FN2O2/c1-10-6-15-13(8-19)7-16(20(15)9-14(10)18)11-2-4-12(5-3-11)17(21)22/h2-7,9H,1H3,(H,21,22)
InChIKeyMBNUBXUVELIFSZ-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.62
Rot. Bonds2

About 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid

4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid (PubChem CID 58056706) has the molecular formula C17H11FN2O2 and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid
PubChem CID58056706
Molecular FormulaC17H11FN2O2
Molecular Weight294.29 g/mol
Exact Mass294.08
IUPAC Name4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid
SMILESCc1cc2c(C#N)cc(-c3ccc(C(=O)O)cc3)n2cc1F
InChIInChI=1S/C17H11FN2O2/c1-10-6-15-13(8-19)7-16(20(15)9-14(10)18)11-2-4-12(5-3-11)17(21)22/h2-7,9H,1H3,(H,21,22)
InChIKeyMBNUBXUVELIFSZ-UHFFFAOYSA-N
XLogP3.62
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid?
The IUPAC name of 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid (CID 58056706) is 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid.
What is the SMILES notation for 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid?
The canonical SMILES for 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid is Cc1cc2c(C#N)cc(-c3ccc(C(=O)O)cc3)n2cc1F.
What is the InChIKey of 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid?
The InChIKey is MBNUBXUVELIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2/c1-10-6-15-13(8-19)7-16(20(15)9-14(10)18)11-2-4-12(5-3-11)17(21)22/h2-7,9H,1H3,(H,21,22).
What are the key properties of 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid?
4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyano-6-fluoro-7-methylindolizin-3-yl)benzoic acid is sourced from PubChem (CID 58056706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).