7-isocyanatoquinoline

C10H6N2O — CID 164643475

IUPAC7-isocyanatoquinoline
SMILESO=C=Nc1ccc2cccnc2c1
InChIInChI=1S/C10H6N2O/c13-7-12-9-4-3-8-2-1-5-11-10(8)6-9/h1-6H
InChIKeyBQUBJWMIPASVFR-UHFFFAOYSA-N
MW170.17 g/mol
LogP2.20
Rot. Bonds1

About 7-isocyanatoquinoline

7-isocyanatoquinoline (PubChem CID 164643475) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 7-isocyanatoquinoline.

Molecular Properties

Compound Name7-isocyanatoquinoline
PubChem CID164643475
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name7-isocyanatoquinoline
SMILESO=C=Nc1ccc2cccnc2c1
InChIInChI=1S/C10H6N2O/c13-7-12-9-4-3-8-2-1-5-11-10(8)6-9/h1-6H
InChIKeyBQUBJWMIPASVFR-UHFFFAOYSA-N
XLogP2.20
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 52.20
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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Related Compounds

phenyl(quinolin-7-yl)diazene
CID 555553
7-(isocyanatomethyl)quinoline
CID 117279781
2-quinolin-7-ylacetaldehyde
CID 22630864
quinolin-7-ol;sulfane
CID 174825329
hydron;N-quinolin-7-ylformamide
CID 174867438
7-prop-1-ynylquinoline
CID 91238041
7-(2-phenylethynyl)quinoline
CID 101476141
ethane;quinolin-7-ol
CID 143537862
quinoline
CID 76974643
7-(dichloromethoxy)quinoline
CID 174788382
2-isocyanato-[1,3]thiazolo[5,4-b]pyridine
CID 83383020
trimethyl(2-quinolin-7-ylethynyl)silane
CID 18931459

Frequently Asked Questions

What is the IUPAC name of 7-isocyanatoquinoline?
The IUPAC name of 7-isocyanatoquinoline (CID 164643475) is 7-isocyanatoquinoline.
What is the SMILES notation for 7-isocyanatoquinoline?
The canonical SMILES for 7-isocyanatoquinoline is O=C=Nc1ccc2cccnc2c1.
What is the InChIKey of 7-isocyanatoquinoline?
The InChIKey is BQUBJWMIPASVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c13-7-12-9-4-3-8-2-1-5-11-10(8)6-9/h1-6H.
What are the key properties of 7-isocyanatoquinoline?
7-isocyanatoquinoline has a molecular weight of 170.17 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanatoquinoline is sourced from PubChem (CID 164643475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).