2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide

C12H15BrN2O2 — CID 163741468

IUPAC2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
SMILESCON(C)C(=O)C1CC(Br)Nc2ccccc21
InChIInChI=1S/C12H15BrN2O2/c1-15(17-2)12(16)9-7-11(13)14-10-6-4-3-5-8(9)10/h3-6,9,11,14H,7H2,1-2H3
InChIKeyLIDMSJIBJIKPQI-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.33
Rot. Bonds2

About 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide

2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide (PubChem CID 163741468) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
PubChem CID163741468
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
SMILESCON(C)C(=O)C1CC(Br)Nc2ccccc21
InChIInChI=1S/C12H15BrN2O2/c1-15(17-2)12(16)9-7-11(13)14-10-6-4-3-5-8(9)10/h3-6,9,11,14H,7H2,1-2H3
InChIKeyLIDMSJIBJIKPQI-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide?
The IUPAC name of 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide (CID 163741468) is 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide.
What is the SMILES notation for 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide?
The canonical SMILES for 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide is CON(C)C(=O)C1CC(Br)Nc2ccccc21.
What is the InChIKey of 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide?
The InChIKey is LIDMSJIBJIKPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-15(17-2)12(16)9-7-11(13)14-10-6-4-3-5-8(9)10/h3-6,9,11,14H,7H2,1-2H3.
What are the key properties of 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide?
2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide has a molecular weight of 299.17 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide is sourced from PubChem (CID 163741468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).