N-(4,4-Dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)urea

HCID 21242858

Notes Reactions

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Basic information

CAS: 112928-38-8
Standard SMILES: CC1(C)C(=O)NC(=O)c2cc(NC(N)=O)ccc21
InChIKey: CBVKYYJCNGSWLB-UHFFFAOYSA-N
Molecular formula: C12H13N3O3
Average molar mass: 247.25 g/mol
Monoisotopic mass: 247.09569128

Names & identifiers

Preferred name: N-(4,4-Dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)urea
IUPAC: (4,4-dimethyl-1,3-dioxoisoquinolin-7-yl)urea

Names & synonyms

112928-38-8SCHEMBL10546716DTXSID80611572CBVKYYJCNGSWLB-UHFFFAOYSA-NN-(4,4-Dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)ureaN-(4,4-Dimethyl-1,2,3,4-tetrahydro-1,3-dioxo-7-isoquinolinyl)-urea

Database identifiers

CAS: 112928-38-8
PubChem CID: 21242858
DTXSID: DTXSID80611572

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 101 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 405

Related reactions

2 records

New reaction record

HRID 152112As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 621416As productuspto-grants-1989_04

Compound notes

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