5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one

C12H12N2O2 — CID 117307973

IUPAC5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c(CN=C=O)cccc21
InChIInChI=1S/C12H12N2O2/c1-14-11-4-2-3-9(7-13-8-15)10(11)5-6-12(14)16/h2-4H,5-7H2,1H3
InChIKeyRKGGFBRBIOOIAF-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.43
Rot. Bonds2

About 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one

5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 117307973) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID117307973
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2c(CN=C=O)cccc21
InChIInChI=1S/C12H12N2O2/c1-14-11-4-2-3-9(7-13-8-15)10(11)5-6-12(14)16/h2-4H,5-7H2,1H3
InChIKeyRKGGFBRBIOOIAF-UHFFFAOYSA-N
XLogP1.43
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.43
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 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one (CID 117307973) is 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2c(CN=C=O)cccc21.
What is the InChIKey of 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is RKGGFBRBIOOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-14-11-4-2-3-9(7-13-8-15)10(11)5-6-12(14)16/h2-4H,5-7H2,1H3.
What are the key properties of 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one?
5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanatomethyl)-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 117307973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).