1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid

C15H17NO3 — CID 10015416

IUPAC1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid
SMILESCC(C)CCn1c(=O)cc(C(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-10(2)7-8-16-13-6-4-3-5-11(13)12(15(18)19)9-14(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyQBXDDWKVBDZBMD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid

1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid (PubChem CID 10015416) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid
PubChem CID10015416
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid
SMILESCC(C)CCn1c(=O)cc(C(=O)O)c2ccccc21
InChIInChI=1S/C15H17NO3/c1-10(2)7-8-16-13-6-4-3-5-11(13)12(15(18)19)9-14(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyQBXDDWKVBDZBMD-UHFFFAOYSA-N
XLogP2.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid (CID 10015416) is 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid is CC(C)CCn1c(=O)cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid?
The InChIKey is QBXDDWKVBDZBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(2)7-8-16-13-6-4-3-5-11(13)12(15(18)19)9-14(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid?
1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 10015416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).