4-isocyanato-8-(2-methoxyphenyl)quinoline

C17H12N2O2 — CID 54515236

IUPAC4-isocyanato-8-(2-methoxyphenyl)quinoline
SMILESCOc1ccccc1-c1cccc2c(N=C=O)ccnc12
InChIInChI=1S/C17H12N2O2/c1-21-16-8-3-2-5-12(16)13-6-4-7-14-15(19-11-20)9-10-18-17(13)14/h2-10H,1H3
InChIKeyYLYURGBMUZRGQH-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.88
Rot. Bonds3

About 4-isocyanato-8-(2-methoxyphenyl)quinoline

4-isocyanato-8-(2-methoxyphenyl)quinoline (PubChem CID 54515236) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-isocyanato-8-(2-methoxyphenyl)quinoline.

Molecular Properties

Compound Name4-isocyanato-8-(2-methoxyphenyl)quinoline
PubChem CID54515236
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name4-isocyanato-8-(2-methoxyphenyl)quinoline
SMILESCOc1ccccc1-c1cccc2c(N=C=O)ccnc12
InChIInChI=1S/C17H12N2O2/c1-21-16-8-3-2-5-12(16)13-6-4-7-14-15(19-11-20)9-10-18-17(13)14/h2-10H,1H3
InChIKeyYLYURGBMUZRGQH-UHFFFAOYSA-N
XLogP3.88
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.88
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'}

Analyze 4-isocyanato-8-(2-methoxyphenyl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
3-isocyanato-2-(2-methoxy-4-methylphenyl)pyridine
CID 83919417
3-isocyanato-5-(2-methoxyphenyl)-1,2-oxazole
CID 83917185
1-[2-(2-methoxyphenyl)phenyl]naphthalene
CID 175027379
6-(2-methoxyphenyl)-1,2-dihydropyrazolo[4,3-c]cinnolin-3-one
CID 10039958
1-isocyanato-2-methoxybenzene;sulfuryl diisocyanate
CID 88517016
5-fluoro-8-[6-(2-methoxyphenyl)pyridazin-3-yl]quinoline
CID 77084424
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
(8-methoxyquinolin-4-yl)methanol
CID 86714571
3-(2-methoxyphenyl)pyridine-2-carbaldehyde
CID 86594750
8-chloro-N-(2-methoxyphenyl)quinolin-4-amine
CID 43833261

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-8-(2-methoxyphenyl)quinoline?
The IUPAC name of 4-isocyanato-8-(2-methoxyphenyl)quinoline (CID 54515236) is 4-isocyanato-8-(2-methoxyphenyl)quinoline.
What is the SMILES notation for 4-isocyanato-8-(2-methoxyphenyl)quinoline?
The canonical SMILES for 4-isocyanato-8-(2-methoxyphenyl)quinoline is COc1ccccc1-c1cccc2c(N=C=O)ccnc12.
What is the InChIKey of 4-isocyanato-8-(2-methoxyphenyl)quinoline?
The InChIKey is YLYURGBMUZRGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-21-16-8-3-2-5-12(16)13-6-4-7-14-15(19-11-20)9-10-18-17(13)14/h2-10H,1H3.
What are the key properties of 4-isocyanato-8-(2-methoxyphenyl)quinoline?
4-isocyanato-8-(2-methoxyphenyl)quinoline has a molecular weight of 276.30 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-8-(2-methoxyphenyl)quinoline is sourced from PubChem (CID 54515236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).