9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline

C16H8FN3 — CID 58517708

IUPAC9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline
SMILES[C-]#[N+]c1cn2c3cc(F)ccc3nc2c2ccccc12
InChIInChI=1S/C16H8FN3/c1-18-14-9-20-15-8-10(17)6-7-13(15)19-16(20)12-5-3-2-4-11(12)14/h2-9H
InChIKeyKIZAFPCBPAOGTK-UHFFFAOYSA-N
MW261.26 g/mol
LogP4.33
Rot. Bonds

About 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline

9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline (PubChem CID 58517708) has the molecular formula C16H8FN3 and a molecular weight of 261.26 g/mol. Its IUPAC name is 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline
PubChem CID58517708
Molecular FormulaC16H8FN3
Molecular Weight261.26 g/mol
Exact Mass261.07
IUPAC Name9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline
SMILES[C-]#[N+]c1cn2c3cc(F)ccc3nc2c2ccccc12
InChIInChI=1S/C16H8FN3/c1-18-14-9-20-15-8-10(17)6-7-13(15)19-16(20)12-5-3-2-4-11(12)14/h2-9H
InChIKeyKIZAFPCBPAOGTK-UHFFFAOYSA-N
XLogP4.33
TPSA21.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline?
The IUPAC name of 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline (CID 58517708) is 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline.
What is the SMILES notation for 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline?
The canonical SMILES for 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline is [C-]#[N+]c1cn2c3cc(F)ccc3nc2c2ccccc12.
What is the InChIKey of 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline?
The InChIKey is KIZAFPCBPAOGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8FN3/c1-18-14-9-20-15-8-10(17)6-7-13(15)19-16(20)12-5-3-2-4-11(12)14/h2-9H.
What are the key properties of 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline?
9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline has a molecular weight of 261.26 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-isocyanobenzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 58517708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).