5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one

C12H12BrN3O2 — CID 91024732

IUPAC5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESCN1CCc2c(Br)cc3c(c2C1)NC(=O)C3N=O
InChIInChI=1S/C12H12BrN3O2/c1-16-3-2-6-8(5-16)10-7(4-9(6)13)11(15-18)12(17)14-10/h4,11H,2-3,5H2,1H3,(H,14,17)
InChIKeyXAHWNIAZOIPSLP-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.20
Rot. Bonds1

About 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one

5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (PubChem CID 91024732) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.

Molecular Properties

Compound Name5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
PubChem CID91024732
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESCN1CCc2c(Br)cc3c(c2C1)NC(=O)C3N=O
InChIInChI=1S/C12H12BrN3O2/c1-16-3-2-6-8(5-16)10-7(4-9(6)13)11(15-18)12(17)14-10/h4,11H,2-3,5H2,1H3,(H,14,17)
InChIKeyXAHWNIAZOIPSLP-UHFFFAOYSA-N
XLogP2.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one with MolForge

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Related Compounds

5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 90733323
N,N-dimethyl-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 57251235
N,N-bis(2-hydroxyethyl)-4-(8-methyl-3-nitroso-2-oxo-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide
CID 57025411
7-ethyl-3-nitroso-5-phenyl-1,3,6,8-tetrahydropyrrolo[3,4-g]indol-2-one
CID 90855444
N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide
CID 90934390
3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one
CID 163971216
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
ethane;5-methyl-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-one
CID 145046733
acetylene;5-[(5Z)-hepta-2,5-dien-4-yl]-8-methyl-3-(2-pyridin-2-ylethenyl)-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 143553100
N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide
CID 76727667
6-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
CID 84703152
2-methyl-8-piperidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 58777938

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The IUPAC name of 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (CID 91024732) is 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.
What is the SMILES notation for 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The canonical SMILES for 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is CN1CCc2c(Br)cc3c(c2C1)NC(=O)C3N=O.
What is the InChIKey of 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The InChIKey is XAHWNIAZOIPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-3-2-6-8(5-16)10-7(4-9(6)13)11(15-18)12(17)14-10/h4,11H,2-3,5H2,1H3,(H,14,17).
What are the key properties of 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one has a molecular weight of 310.15 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is sourced from PubChem (CID 91024732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).