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

C11H12BrClN2O — CID 15087762

IUPACN-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1c(Br)cnc2c1CCCC2
InChIInChI=1S/C11H12BrClN2O/c12-8-6-14-9-4-2-1-3-7(9)11(8)15-10(16)5-13/h6H,1-5H2,(H,14,15,16)
InChIKeyMPJMJVPPFYEYFN-UHFFFAOYSA-N
MW303.59 g/mol
LogP2.90
Rot. Bonds2

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

N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide (PubChem CID 15087762) has the molecular formula C11H12BrClN2O and a molecular weight of 303.59 g/mol. Its IUPAC name is N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide
PubChem CID15087762
Molecular FormulaC11H12BrClN2O
Molecular Weight303.59 g/mol
Exact Mass301.98
IUPAC NameN-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1c(Br)cnc2c1CCCC2
InChIInChI=1S/C11H12BrClN2O/c12-8-6-14-9-4-2-1-3-7(9)11(8)15-10(16)5-13/h6H,1-5H2,(H,14,15,16)
InChIKeyMPJMJVPPFYEYFN-UHFFFAOYSA-N
XLogP2.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.59
LogP ≤ 52.90
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-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
The IUPAC name of N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide (CID 15087762) is N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide.
What is the SMILES notation for N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
The canonical SMILES for N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide is O=C(CCl)Nc1c(Br)cnc2c1CCCC2.
What is the InChIKey of N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
The InChIKey is MPJMJVPPFYEYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O/c12-8-6-14-9-4-2-1-3-7(9)11(8)15-10(16)5-13/h6H,1-5H2,(H,14,15,16).
What are the key properties of N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide?
N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide has a molecular weight of 303.59 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5,6,7,8-tetrahydroquinolin-4-yl)-2-chloroacetamide is sourced from PubChem (CID 15087762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).