1-butan-2-yl-4-oxoquinoline-2-carboxylic acid

C14H15NO3 — CID 82244126

IUPAC1-butan-2-yl-4-oxoquinoline-2-carboxylic acid
SMILESCCC(C)n1c(C(=O)O)cc(=O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-3-9(2)15-11-7-5-4-6-10(11)13(16)8-12(15)14(17)18/h4-9H,3H2,1-2H3,(H,17,18)
InChIKeyZFESKOOPFNSSMR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.67
Rot. Bonds3

About 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid

1-butan-2-yl-4-oxoquinoline-2-carboxylic acid (PubChem CID 82244126) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-yl-4-oxoquinoline-2-carboxylic acid
PubChem CID82244126
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-butan-2-yl-4-oxoquinoline-2-carboxylic acid
SMILESCCC(C)n1c(C(=O)O)cc(=O)c2ccccc21
InChIInChI=1S/C14H15NO3/c1-3-9(2)15-11-7-5-4-6-10(11)13(16)8-12(15)14(17)18/h4-9H,3H2,1-2H3,(H,17,18)
InChIKeyZFESKOOPFNSSMR-UHFFFAOYSA-N
XLogP2.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-yl-8-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82246537
1-(2-hydroxyethyl)-4-oxoquinoline-2-carboxylic acid
CID 82243055
2-(1-butan-2-yl-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82247809
potassium;9-butan-2-ylcarbazole;methane;phosphanide;vanadium
CID 159100330
3-bromo-9-butan-2-ylcarbazole
CID 176624773
5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 133197557
2-(1-butan-2-yl-6-chloro-4-oxoquinolin-2-yl)acetic acid
CID 82251217
1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indole-2-carboxylic acid
CID 124544362
ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
2-(2-hydroxypropan-2-yl)-1-propan-2-ylquinolin-4-one
CID 176548680
1-methyl-4-oxo-8-propan-2-ylquinoline-2-carboxylic acid
CID 82244120
1-ethyl-4-oxo-8-propan-2-yloxyquinoline-2-carboxylic acid
CID 82248172

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid?
The IUPAC name of 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid (CID 82244126) is 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid?
The canonical SMILES for 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid is CCC(C)n1c(C(=O)O)cc(=O)c2ccccc21.
What is the InChIKey of 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid?
The InChIKey is ZFESKOOPFNSSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-9(2)15-11-7-5-4-6-10(11)13(16)8-12(15)14(17)18/h4-9H,3H2,1-2H3,(H,17,18).
What are the key properties of 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid?
1-butan-2-yl-4-oxoquinoline-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 82244126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).