(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione

C14H17NO3 — CID 7067612

IUPAC(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
SMILESCCCC[C@@]1(O)C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C14H17NO3/c1-3-4-9-14(18)12(16)10-7-5-6-8-11(10)15(2)13(14)17/h5-8,18H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyQWZGZYRXESDJLX-CQSZACIVSA-N
MW247.29 g/mol
LogP1.77
Rot. Bonds3

About (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione

(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione (PubChem CID 7067612) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
PubChem CID7067612
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
SMILESCCCC[C@@]1(O)C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C14H17NO3/c1-3-4-9-14(18)12(16)10-7-5-6-8-11(10)15(2)13(14)17/h5-8,18H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyQWZGZYRXESDJLX-CQSZACIVSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione?
The IUPAC name of (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione (CID 7067612) is (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione.
What is the SMILES notation for (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione?
The canonical SMILES for (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione is CCCC[C@@]1(O)C(=O)c2ccccc2N(C)C1=O.
What is the InChIKey of (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione?
The InChIKey is QWZGZYRXESDJLX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-9-14(18)12(16)10-7-5-6-8-11(10)15(2)13(14)17/h5-8,18H,3-4,9H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione?
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione has a molecular weight of 247.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione is sourced from PubChem (CID 7067612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).