4-oxo-1H-quinoline-2-carbonyl isocyanate

C11H6N2O3 — CID 19004891

IUPAC4-oxo-1H-quinoline-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C11H6N2O3/c14-6-12-11(16)9-5-10(15)7-3-1-2-4-8(7)13-9/h1-5H,(H,13,15)
InChIKeyZWABPZSVHLVJOZ-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.00
Rot. Bonds1

About 4-oxo-1H-quinoline-2-carbonyl isocyanate

4-oxo-1H-quinoline-2-carbonyl isocyanate (PubChem CID 19004891) has the molecular formula C11H6N2O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 4-oxo-1H-quinoline-2-carbonyl isocyanate.

Molecular Properties

Compound Name4-oxo-1H-quinoline-2-carbonyl isocyanate
PubChem CID19004891
Molecular FormulaC11H6N2O3
Molecular Weight214.18 g/mol
Exact Mass214.04
IUPAC Name4-oxo-1H-quinoline-2-carbonyl isocyanate
SMILESO=C=NC(=O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C11H6N2O3/c14-6-12-11(16)9-5-10(15)7-3-1-2-4-8(7)13-9/h1-5H,(H,13,15)
InChIKeyZWABPZSVHLVJOZ-UHFFFAOYSA-N
XLogP1.00
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.00
H-Bond Donors ≤ 51
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 4-oxo-1H-quinoline-2-carbonyl isocyanate?
The IUPAC name of 4-oxo-1H-quinoline-2-carbonyl isocyanate (CID 19004891) is 4-oxo-1H-quinoline-2-carbonyl isocyanate.
What is the SMILES notation for 4-oxo-1H-quinoline-2-carbonyl isocyanate?
The canonical SMILES for 4-oxo-1H-quinoline-2-carbonyl isocyanate is O=C=NC(=O)c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 4-oxo-1H-quinoline-2-carbonyl isocyanate?
The InChIKey is ZWABPZSVHLVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O3/c14-6-12-11(16)9-5-10(15)7-3-1-2-4-8(7)13-9/h1-5H,(H,13,15).
What are the key properties of 4-oxo-1H-quinoline-2-carbonyl isocyanate?
4-oxo-1H-quinoline-2-carbonyl isocyanate has a molecular weight of 214.18 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1H-quinoline-2-carbonyl isocyanate is sourced from PubChem (CID 19004891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).