(6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid

C11H11BrN2O3 — CID 129071715

IUPAC(6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid
SMILESCC1(NC(=O)O)CNC(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O3/c1-11(14-10(16)17)5-13-9(15)7-3-2-6(12)4-8(7)11/h2-4,14H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyMXWLTXABTBDPRF-UHFFFAOYSA-N
MW299.12 g/mol
LogP1.68
Rot. Bonds1

About (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid

(6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid (PubChem CID 129071715) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid.

Molecular Properties

Compound Name(6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid
PubChem CID129071715
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name(6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid
SMILESCC1(NC(=O)O)CNC(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O3/c1-11(14-10(16)17)5-13-9(15)7-3-2-6(12)4-8(7)11/h2-4,14H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyMXWLTXABTBDPRF-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2'R,4R)-6-bromo-2'-fluorospiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 163371155
6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
CID 163371704
tert-butyl N-[[6-bromo-4-(3-chloropropyl)-1-oxo-2,3-dihydroisoquinolin-4-yl]methyl]carbamate
CID 176912784
3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105360066
6-bromo-2,3-dihydroisoindol-1-one
CID 22220919
6-bromo-4,4-diethylisoquinoline-1,3-dione
CID 155365732
5-(4-bromo-2-chlorophenyl)-4-hydroxy-2,2-dimethyl-1,3-dihydropyridin-6-one
CID 54718398
6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione
CID 166480292
6-bromo-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 18545988
5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one
CID 129071288
(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107774044
(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
CID 86314575

Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid?
The IUPAC name of (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid (CID 129071715) is (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid.
What is the SMILES notation for (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid?
The canonical SMILES for (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid is CC1(NC(=O)O)CNC(=O)c2ccc(Br)cc21.
What is the InChIKey of (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid?
The InChIKey is MXWLTXABTBDPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-11(14-10(16)17)5-13-9(15)7-3-2-6(12)4-8(7)11/h2-4,14H,5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid?
(6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid has a molecular weight of 299.12 g/mol, XLogP of 1.68, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid is sourced from PubChem (CID 129071715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).