3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid

C13H10BrNO3 — CID 3623814

IUPAC3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid
SMILESCC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/C13H10BrNO3/c1-6-11(7(2)16)12(13(17)18)9-5-8(14)3-4-10(9)15-6/h3-5H,1-2H3,(H,17,18)
InChIKeyNYMTZNXTKIERCU-UHFFFAOYSA-N
MW308.13 g/mol
LogP3.21
Rot. Bonds2

About 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid

3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid (PubChem CID 3623814) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid
PubChem CID3623814
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid
SMILESCC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/C13H10BrNO3/c1-6-11(7(2)16)12(13(17)18)9-5-8(14)3-4-10(9)15-6/h3-5H,1-2H3,(H,17,18)
InChIKeyNYMTZNXTKIERCU-UHFFFAOYSA-N
XLogP3.21
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid?
The IUPAC name of 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid (CID 3623814) is 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid?
The canonical SMILES for 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid is CC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O.
What is the InChIKey of 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid?
The InChIKey is NYMTZNXTKIERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-6-11(7(2)16)12(13(17)18)9-5-8(14)3-4-10(9)15-6/h3-5H,1-2H3,(H,17,18).
What are the key properties of 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid?
3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid has a molecular weight of 308.13 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-bromo-2-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 3623814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).