5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid

C14H14BrNO2 — CID 54939756

IUPAC5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid
SMILESCc1c(C(C)C)nc2cccc(Br)c2c1C(=O)O
InChIInChI=1S/C14H14BrNO2/c1-7(2)13-8(3)11(14(17)18)12-9(15)5-4-6-10(12)16-13/h4-7H,1-3H3,(H,17,18)
InChIKeyUABSQQYTIURUDJ-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.13
Rot. Bonds2

About 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid

5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid (PubChem CID 54939756) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid
PubChem CID54939756
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid
SMILESCc1c(C(C)C)nc2cccc(Br)c2c1C(=O)O
InChIInChI=1S/C14H14BrNO2/c1-7(2)13-8(3)11(14(17)18)12-9(15)5-4-6-10(12)16-13/h4-7H,1-3H3,(H,17,18)
InChIKeyUABSQQYTIURUDJ-UHFFFAOYSA-N
XLogP4.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid (CID 54939756) is 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid is Cc1c(C(C)C)nc2cccc(Br)c2c1C(=O)O.
What is the InChIKey of 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid?
The InChIKey is UABSQQYTIURUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-7(2)13-8(3)11(14(17)18)12-9(15)5-4-6-10(12)16-13/h4-7H,1-3H3,(H,17,18).
What are the key properties of 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid?
5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid has a molecular weight of 308.18 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-propan-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 54939756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).