8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline

C11H11BrN2O — CID 83844594

IUPAC8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline
SMILESCN1CCC(N=C=O)c2cccc(Br)c21
InChIInChI=1S/C11H11BrN2O/c1-14-6-5-10(13-7-15)8-3-2-4-9(12)11(8)14/h2-4,10H,5-6H2,1H3
InChIKeyKTUYNVBMFGEMBT-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.67
Rot. Bonds1

About 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline

8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline (PubChem CID 83844594) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline
PubChem CID83844594
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline
SMILESCN1CCC(N=C=O)c2cccc(Br)c21
InChIInChI=1S/C11H11BrN2O/c1-14-6-5-10(13-7-15)8-3-2-4-9(12)11(8)14/h2-4,10H,5-6H2,1H3
InChIKeyKTUYNVBMFGEMBT-UHFFFAOYSA-N
XLogP2.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.67
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'}

Analyze 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-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

8-bromo-1-methyl-3,4-dihydro-2H-quinoline-4-carbonitrile
CID 83760267
7-bromo-N,1-dimethyl-2,3-dihydroindol-3-amine
CID 83758541
5-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 83823671
5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazine
CID 84631089
8-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-amine
CID 82276292
1-methyl-8-propan-2-yl-3,4-dihydro-2H-quinolin-4-amine
CID 82276293
8-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole
CID 83825912
3-(2-bromophenyl)-1,4-dimethylpiperazine-2,5-dione
CID 121207871
8-methoxy-1-methyl-3,4-dihydro-2H-quinolin-4-amine
CID 23008911
4-ethyl-8-fluoro-1-methyl-3,4-dihydro-2H-quinoline
CID 90169120
2-(2,6-dibromophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 107604082
N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide
CID 143660640

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline (CID 83844594) is 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline is CN1CCC(N=C=O)c2cccc(Br)c21.
What is the InChIKey of 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is KTUYNVBMFGEMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-14-6-5-10(13-7-15)8-3-2-4-9(12)11(8)14/h2-4,10H,5-6H2,1H3.
What are the key properties of 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline?
8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 267.13 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-isocyanato-1-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 83844594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).