6-fluoro-4-isocyanato-2-methylquinoline

C11H7FN2O — CID 83916184

IUPAC6-fluoro-4-isocyanato-2-methylquinoline
SMILESCc1cc(N=C=O)c2cc(F)ccc2n1
InChIInChI=1S/C11H7FN2O/c1-7-4-11(13-6-15)9-5-8(12)2-3-10(9)14-7/h2-5H,1H3
InChIKeyPIGRFYYLEKYTIH-UHFFFAOYSA-N
MW202.19 g/mol
LogP2.65
Rot. Bonds1

About 6-fluoro-4-isocyanato-2-methylquinoline

6-fluoro-4-isocyanato-2-methylquinoline (PubChem CID 83916184) has the molecular formula C11H7FN2O and a molecular weight of 202.19 g/mol. Its IUPAC name is 6-fluoro-4-isocyanato-2-methylquinoline.

Molecular Properties

Compound Name6-fluoro-4-isocyanato-2-methylquinoline
PubChem CID83916184
Molecular FormulaC11H7FN2O
Molecular Weight202.19 g/mol
Exact Mass202.05
IUPAC Name6-fluoro-4-isocyanato-2-methylquinoline
SMILESCc1cc(N=C=O)c2cc(F)ccc2n1
InChIInChI=1S/C11H7FN2O/c1-7-4-11(13-6-15)9-5-8(12)2-3-10(9)14-7/h2-5H,1H3
InChIKeyPIGRFYYLEKYTIH-UHFFFAOYSA-N
XLogP2.65
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-isocyanato-2-methylquinoline?
The IUPAC name of 6-fluoro-4-isocyanato-2-methylquinoline (CID 83916184) is 6-fluoro-4-isocyanato-2-methylquinoline.
What is the SMILES notation for 6-fluoro-4-isocyanato-2-methylquinoline?
The canonical SMILES for 6-fluoro-4-isocyanato-2-methylquinoline is Cc1cc(N=C=O)c2cc(F)ccc2n1.
What is the InChIKey of 6-fluoro-4-isocyanato-2-methylquinoline?
The InChIKey is PIGRFYYLEKYTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O/c1-7-4-11(13-6-15)9-5-8(12)2-3-10(9)14-7/h2-5H,1H3.
What are the key properties of 6-fluoro-4-isocyanato-2-methylquinoline?
6-fluoro-4-isocyanato-2-methylquinoline has a molecular weight of 202.19 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-isocyanato-2-methylquinoline is sourced from PubChem (CID 83916184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).