6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide

C15H14BrN3O2 — CID 95981052

IUPAC6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESC[C@H](CC#N)N(C)C(=O)c1cc(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H14BrN3O2/c1-9(5-6-17)19(2)15(21)12-8-14(20)18-13-4-3-10(16)7-11(12)13/h3-4,7-9H,5H2,1-2H3,(H,18,20)/t9-/m1/s1
InChIKeyVQCSTVVBSGVZGF-SECBINFHSA-N
MW348.20 g/mol
LogP2.66
Rot. Bonds3

About 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide

6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 95981052) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
PubChem CID95981052
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESC[C@H](CC#N)N(C)C(=O)c1cc(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H14BrN3O2/c1-9(5-6-17)19(2)15(21)12-8-14(20)18-13-4-3-10(16)7-11(12)13/h3-4,7-9H,5H2,1-2H3,(H,18,20)/t9-/m1/s1
InChIKeyVQCSTVVBSGVZGF-SECBINFHSA-N
XLogP2.66
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide (CID 95981052) is 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide is C[C@H](CC#N)N(C)C(=O)c1cc(=O)[nH]c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is VQCSTVVBSGVZGF-SECBINFHSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c1-9(5-6-17)19(2)15(21)12-8-14(20)18-13-4-3-10(16)7-11(12)13/h3-4,7-9H,5H2,1-2H3,(H,18,20)/t9-/m1/s1.
What are the key properties of 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide?
6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 95981052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).