7-(1-isocyanatocyclobutyl)isoquinoline

C14H12N2O — CID 117322019

IUPAC7-(1-isocyanatocyclobutyl)isoquinoline
SMILESO=C=NC1(c2ccc3ccncc3c2)CCC1
InChIInChI=1S/C14H12N2O/c17-10-16-14(5-1-6-14)13-3-2-11-4-7-15-9-12(11)8-13/h2-4,7-9H,1,5-6H2
InChIKeyZYOZIXIMYSISSL-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.95
Rot. Bonds2

About 7-(1-isocyanatocyclobutyl)isoquinoline

7-(1-isocyanatocyclobutyl)isoquinoline (PubChem CID 117322019) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 7-(1-isocyanatocyclobutyl)isoquinoline.

Molecular Properties

Compound Name7-(1-isocyanatocyclobutyl)isoquinoline
PubChem CID117322019
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name7-(1-isocyanatocyclobutyl)isoquinoline
SMILESO=C=NC1(c2ccc3ccncc3c2)CCC1
InChIInChI=1S/C14H12N2O/c17-10-16-14(5-1-6-14)13-3-2-11-4-7-15-9-12(11)8-13/h2-4,7-9H,1,5-6H2
InChIKeyZYOZIXIMYSISSL-UHFFFAOYSA-N
XLogP2.95
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.95
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 7-(1-isocyanatocyclobutyl)isoquinoline?
The IUPAC name of 7-(1-isocyanatocyclobutyl)isoquinoline (CID 117322019) is 7-(1-isocyanatocyclobutyl)isoquinoline.
What is the SMILES notation for 7-(1-isocyanatocyclobutyl)isoquinoline?
The canonical SMILES for 7-(1-isocyanatocyclobutyl)isoquinoline is O=C=NC1(c2ccc3ccncc3c2)CCC1.
What is the InChIKey of 7-(1-isocyanatocyclobutyl)isoquinoline?
The InChIKey is ZYOZIXIMYSISSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c17-10-16-14(5-1-6-14)13-3-2-11-4-7-15-9-12(11)8-13/h2-4,7-9H,1,5-6H2.
What are the key properties of 7-(1-isocyanatocyclobutyl)isoquinoline?
7-(1-isocyanatocyclobutyl)isoquinoline has a molecular weight of 224.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclobutyl)isoquinoline is sourced from PubChem (CID 117322019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).