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

C13H14BrN3O2 — CID 90733323

IUPAC5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESCCN1CCc2c(Br)cc3c(c2C1)NC(=O)C3N=O
InChIInChI=1S/C13H14BrN3O2/c1-2-17-4-3-7-9(6-17)11-8(5-10(7)14)12(16-19)13(18)15-11/h5,12H,2-4,6H2,1H3,(H,15,18)
InChIKeyHBFIXHLFFRKYTI-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.59
Rot. Bonds2

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

5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (PubChem CID 90733323) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.

Molecular Properties

Compound Name5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
PubChem CID90733323
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESCCN1CCc2c(Br)cc3c(c2C1)NC(=O)C3N=O
InChIInChI=1S/C13H14BrN3O2/c1-2-17-4-3-7-9(6-17)11-8(5-10(7)14)12(16-19)13(18)15-11/h5,12H,2-4,6H2,1H3,(H,15,18)
InChIKeyHBFIXHLFFRKYTI-UHFFFAOYSA-N
XLogP2.59
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-8-ethyl-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-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 91024732
7-ethyl-3-nitroso-5-phenyl-1,3,6,8-tetrahydropyrrolo[3,4-g]indol-2-one
CID 90855444
8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 143553140
6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione;hydrochloride
CID 23193691
8-ethyl-1-methyl-3-nitroso-5-phenyl-3,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-one
CID 90982083
8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
CID 162157344
6-bromo-8-propyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
CID 10472283
7-bromo-2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 24757234
N-ethyl-N-[(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 112721634
8-ethyl-5-(5-fluoro-2-methylphenoxy)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
CID 143553117
2-ethyl-6-nitroso-3,4-dihydro-1H-isoquinoline
CID 87982262
5,7-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157202

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The IUPAC name of 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (CID 90733323) is 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.
What is the SMILES notation for 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The canonical SMILES for 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is CCN1CCc2c(Br)cc3c(c2C1)NC(=O)C3N=O.
What is the InChIKey of 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The InChIKey is HBFIXHLFFRKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-2-17-4-3-7-9(6-17)11-8(5-10(7)14)12(16-19)13(18)15-11/h5,12H,2-4,6H2,1H3,(H,15,18).
What are the key properties of 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one has a molecular weight of 324.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is sourced from PubChem (CID 90733323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).