7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one

C11H10N2O2 — CID 117290752

IUPAC7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C=NCc1ccc2c(c1)NC(=O)CC2
InChIInChI=1S/C11H10N2O2/c14-7-12-6-8-1-2-9-3-4-11(15)13-10(9)5-8/h1-2,5H,3-4,6H2,(H,13,15)
InChIKeyVVEXKDNJLJHMMB-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.41
Rot. Bonds2

About 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one

7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 117290752) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID117290752
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C=NCc1ccc2c(c1)NC(=O)CC2
InChIInChI=1S/C11H10N2O2/c14-7-12-6-8-1-2-9-3-4-11(15)13-10(9)5-8/h1-2,5H,3-4,6H2,(H,13,15)
InChIKeyVVEXKDNJLJHMMB-UHFFFAOYSA-N
XLogP1.41
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.41
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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Related Compounds

2-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetic acid
CID 59398387
7-(4-hydroxybutyl)-3,4-dihydro-1H-quinolin-2-one
CID 129209031
7-[2-(1-aminocyclopropyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 105488328
4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butanoic acid
CID 117337941
8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 117290751
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzonitrile
CID 114940048
7-[(4-ethylphenyl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114940161
8-[2-(propan-2-ylamino)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164924976
7-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 117312766
6-(2-sulfanylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82283516
6-(2-bromoethyl)-3,4-dihydro-1H-quinolin-2-one
CID 18382037
7-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one;5,5-dimethylhexanoic acid;sulfanol
CID 170973995

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one (CID 117290752) is 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one is O=C=NCc1ccc2c(c1)NC(=O)CC2.
What is the InChIKey of 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VVEXKDNJLJHMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-7-12-6-8-1-2-9-3-4-11(15)13-10(9)5-8/h1-2,5H,3-4,6H2,(H,13,15).
What are the key properties of 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 202.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 117290752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).