6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid

C14H13Br2NO2 — CID 63462168

IUPAC6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid
SMILESCCC(C)c1cc(C(=O)O)c2cc(Br)cc(Br)c2n1
InChIInChI=1S/C14H13Br2NO2/c1-3-7(2)12-6-10(14(18)19)9-4-8(15)5-11(16)13(9)17-12/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyJCGFQCWQHIFCKC-UHFFFAOYSA-N
MW387.07 g/mol
LogP4.97
Rot. Bonds3

About 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid

6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid (PubChem CID 63462168) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid
PubChem CID63462168
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Name6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid
SMILESCCC(C)c1cc(C(=O)O)c2cc(Br)cc(Br)c2n1
InChIInChI=1S/C14H13Br2NO2/c1-3-7(2)12-6-10(14(18)19)9-4-8(15)5-11(16)13(9)17-12/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyJCGFQCWQHIFCKC-UHFFFAOYSA-N
XLogP4.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2,8-di(propan-2-yl)quinoline-4-carboxylic acid
CID 82184108
8-bromo-2,6-dimethylquinoline-4-carboxylic acid
CID 82184081
6-bromo-2-tert-butyl-8-ethylquinoline-4-carboxylic acid
CID 82184140
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
3,5-dibromo-2-methoxybenzoic acid
CID 643392
6,8-dibromo-3-methoxy-2-methylquinoline-4-carboxylic acid
CID 103083182
6-bromo-8-chloro-2-methylquinoline-4-carboxylic acid
CID 82184087
4-bromo-2-butan-2-yl-6-(trifluoromethyl)pyridine
CID 172992270
6-ethyl-2-propan-2-ylquinoline-4-carboxylic acid
CID 5133447
6-bromo-8-ethyl-1-methyl-2-oxoquinoline-4-carboxylic acid
CID 82184295
8-bromo-6-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 1227056
6,8-dibromo-2-cyclopropyl-3-methylquinoline-4-carboxylic acid
CID 64918782

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid (CID 63462168) is 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid is CCC(C)c1cc(C(=O)O)c2cc(Br)cc(Br)c2n1.
What is the InChIKey of 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid?
The InChIKey is JCGFQCWQHIFCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2/c1-3-7(2)12-6-10(14(18)19)9-4-8(15)5-11(16)13(9)17-12/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid?
6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid has a molecular weight of 387.07 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-butan-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 63462168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).