N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide

C12H14BrN3O2 — CID 90934390

IUPACN-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide
SMILESCN1CCc2c(Br)ccc(NC(=O)CN=O)c2C1
InChIInChI=1S/C12H14BrN3O2/c1-16-5-4-8-9(7-16)11(3-2-10(8)13)15-12(17)6-14-18/h2-3H,4-7H2,1H3,(H,15,17)
InChIKeyDDPVFSXSMRGGPV-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.14
Rot. Bonds3

About N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide

N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide (PubChem CID 90934390) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide
PubChem CID90934390
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC NameN-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide
SMILESCN1CCc2c(Br)ccc(NC(=O)CN=O)c2C1
InChIInChI=1S/C12H14BrN3O2/c1-16-5-4-8-9(7-16)11(3-2-10(8)13)15-12(17)6-14-18/h2-3H,4-7H2,1H3,(H,15,17)
InChIKeyDDPVFSXSMRGGPV-UHFFFAOYSA-N
XLogP2.14
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide
CID 76727667
4-[(2-methyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]-4-oxobutanoic acid
CID 24890223
2-(5-acetamido-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 23193695
2-nitroso-N-(2-propan-2-ylphenyl)acetamide
CID 91475814
2-bromo-N-(4-bromo-2,3-dimethylphenyl)acetamide
CID 46779177
6-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
CID 84703152
5-bromo-8-methyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 91024732
N-(4-bromo-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 19696208
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
CID 84599911
N-(2-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024617
N-(2-methyl-1,3-dihydroisoindol-4-yl)butanamide
CID 110478696
2-(ethylamino)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
CID 154842626

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide?
The IUPAC name of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide (CID 90934390) is N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide.
What is the SMILES notation for N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide?
The canonical SMILES for N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide is CN1CCc2c(Br)ccc(NC(=O)CN=O)c2C1.
What is the InChIKey of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide?
The InChIKey is DDPVFSXSMRGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-16-5-4-8-9(7-16)11(3-2-10(8)13)15-12(17)6-14-18/h2-3H,4-7H2,1H3,(H,15,17).
What are the key properties of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide?
N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide has a molecular weight of 312.17 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-nitrosoacetamide is sourced from PubChem (CID 90934390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).