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

C11H10N2O2 — CID 117290751

IUPAC8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C=NCc1cccc2c1NC(=O)CC2
InChIInChI=1S/C11H10N2O2/c14-7-12-6-9-3-1-2-8-4-5-10(15)13-11(8)9/h1-3H,4-6H2,(H,13,15)
InChIKeyXCBGUULEJVYPGN-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.41
Rot. Bonds2

About 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one

8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 117290751) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID117290751
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C=NCc1cccc2c1NC(=O)CC2
InChIInChI=1S/C11H10N2O2/c14-7-12-6-9-3-1-2-8-4-5-10(15)13-11(8)9/h1-3H,4-6H2,(H,13,15)
InChIKeyXCBGUULEJVYPGN-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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Frequently Asked Questions

What is the IUPAC name of 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one (CID 117290751) is 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one is O=C=NCc1cccc2c1NC(=O)CC2.
What is the InChIKey of 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XCBGUULEJVYPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-7-12-6-9-3-1-2-8-4-5-10(15)13-11(8)9/h1-3H,4-6H2,(H,13,15).
What are the key properties of 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one?
8-(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 8-(isocyanatomethyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 117290751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).