N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide

C12H14BrClN2O — CID 15087760

IUPACN-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide
SMILESCc1nc2c(c(NC(=O)CCl)c1Br)CCCC2
InChIInChI=1S/C12H14BrClN2O/c1-7-11(13)12(16-10(17)6-14)8-4-2-3-5-9(8)15-7/h2-6H2,1H3,(H,15,16,17)
InChIKeyQJIDFFXJOXNUHK-UHFFFAOYSA-N
MW317.61 g/mol
LogP3.21
Rot. Bonds2

About N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide

N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide (PubChem CID 15087760) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide
PubChem CID15087760
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC NameN-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide
SMILESCc1nc2c(c(NC(=O)CCl)c1Br)CCCC2
InChIInChI=1S/C12H14BrClN2O/c1-7-11(13)12(16-10(17)6-14)8-4-2-3-5-9(8)15-7/h2-6H2,1H3,(H,15,16,17)
InChIKeyQJIDFFXJOXNUHK-UHFFFAOYSA-N
XLogP3.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
The IUPAC name of N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide (CID 15087760) is N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide.
What is the SMILES notation for N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
The canonical SMILES for N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide is Cc1nc2c(c(NC(=O)CCl)c1Br)CCCC2.
What is the InChIKey of N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
The InChIKey is QJIDFFXJOXNUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-7-11(13)12(16-10(17)6-14)8-4-2-3-5-9(8)15-7/h2-6H2,1H3,(H,15,16,17).
What are the key properties of N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide has a molecular weight of 317.61 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide is sourced from PubChem (CID 15087760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).