7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid

C13H12BrNO3 — CID 123972127

IUPAC7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H12BrNO3/c1-2-5-15-7-10(13(17)18)12(16)9-4-3-8(14)6-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyAQCFCTPBKSAJMY-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.87
Rot. Bonds3

About 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid

7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid (PubChem CID 123972127) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
PubChem CID123972127
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
SMILESCCCn1cc(C(=O)O)c(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H12BrNO3/c1-2-5-15-7-10(13(17)18)12(16)9-4-3-8(14)6-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyAQCFCTPBKSAJMY-UHFFFAOYSA-N
XLogP2.87
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
6-methoxy-1-propylindole-3-carboxylic acid
CID 53418823
1-[2-(dimethylamino)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 82248737
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 142567534
8-bromo-6-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 66487817
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
5-bromo-2-oxo-1-propylpyridine-3-carboxylic acid
CID 131629778
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
8-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 53269520
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 94674233
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid (CID 123972127) is 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid is CCCn1cc(C(=O)O)c(=O)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid?
The InChIKey is AQCFCTPBKSAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-5-15-7-10(13(17)18)12(16)9-4-3-8(14)6-11(9)15/h3-4,6-7H,2,5H2,1H3,(H,17,18).
What are the key properties of 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid?
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid is sourced from PubChem (CID 123972127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).