4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one

C17H12N2O2 — CID 53213129

IUPAC4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2cc(N=C=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H12N2O2/c1-12-6-8-13(9-7-12)19-10-16(18-11-20)14-4-2-3-5-15(14)17(19)21/h2-10H,1H3
InChIKeyQMZDXQRSTIUXRG-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.27
Rot. Bonds2

About 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one

4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one (PubChem CID 53213129) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one
PubChem CID53213129
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2cc(N=C=O)c3ccccc3c2=O)cc1
InChIInChI=1S/C17H12N2O2/c1-12-6-8-13(9-7-12)19-10-16(18-11-20)14-4-2-3-5-15(14)17(19)21/h2-10H,1H3
InChIKeyQMZDXQRSTIUXRG-UHFFFAOYSA-N
XLogP3.27
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanato-2-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one (CID 53213129) is 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one is Cc1ccc(-n2cc(N=C=O)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is QMZDXQRSTIUXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-12-6-8-13(9-7-12)19-10-16(18-11-20)14-4-2-3-5-15(14)17(19)21/h2-10H,1H3.
What are the key properties of 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one?
4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 276.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 53213129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).