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

C12H14BrN3O2 — CID 76727667

IUPACN-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide
SMILESCN1CCc2c(Br)ccc(NC(=O)C=NO)c2C1
InChIInChI=1S/C12H14BrN3O2/c1-16-5-4-8-9(7-16)11(3-2-10(8)13)15-12(17)6-14-18/h2-3,6,18H,4-5,7H2,1H3,(H,15,17)
InChIKeyPNPKWEXUFRPNRZ-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.84
Rot. Bonds2

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

N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide (PubChem CID 76727667) 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-hydroxyiminoacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide
PubChem CID76727667
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC NameN-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide
SMILESCN1CCc2c(Br)ccc(NC(=O)C=NO)c2C1
InChIInChI=1S/C12H14BrN3O2/c1-16-5-4-8-9(7-16)11(3-2-10(8)13)15-12(17)6-14-18/h2-3,6,18H,4-5,7H2,1H3,(H,15,17)
InChIKeyPNPKWEXUFRPNRZ-UHFFFAOYSA-N
XLogP1.84
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide?
The IUPAC name of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide (CID 76727667) is N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide.
What is the SMILES notation for N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide?
The canonical SMILES for N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide is CN1CCc2c(Br)ccc(NC(=O)C=NO)c2C1.
What is the InChIKey of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide?
The InChIKey is PNPKWEXUFRPNRZ-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/h2-3,6,18H,4-5,7H2,1H3,(H,15,17).
What are the key properties of N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide?
N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide has a molecular weight of 312.17 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 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-hydroxyiminoacetamide is sourced from PubChem (CID 76727667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).