2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid

C17H17N3O4 — CID 88651250

IUPAC2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid
SMILESCC(C)C(C)(C#N)C(=O)NOc1nc2ccccc2cc1C(=O)O
InChIInChI=1S/C17H17N3O4/c1-10(2)17(3,9-18)16(23)20-24-14-12(15(21)22)8-11-6-4-5-7-13(11)19-14/h4-8,10H,1-3H3,(H,20,23)(H,21,22)
InChIKeyFKIMVILIEFSNCD-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.53
Rot. Bonds5

About 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid

2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid (PubChem CID 88651250) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid
PubChem CID88651250
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid
SMILESCC(C)C(C)(C#N)C(=O)NOc1nc2ccccc2cc1C(=O)O
InChIInChI=1S/C17H17N3O4/c1-10(2)17(3,9-18)16(23)20-24-14-12(15(21)22)8-11-6-4-5-7-13(11)19-14/h4-8,10H,1-3H3,(H,20,23)(H,21,22)
InChIKeyFKIMVILIEFSNCD-UHFFFAOYSA-N
XLogP2.53
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid?
The IUPAC name of 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid (CID 88651250) is 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid is CC(C)C(C)(C#N)C(=O)NOc1nc2ccccc2cc1C(=O)O.
What is the InChIKey of 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid?
The InChIKey is FKIMVILIEFSNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-10(2)17(3,9-18)16(23)20-24-14-12(15(21)22)8-11-6-4-5-7-13(11)19-14/h4-8,10H,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid?
2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-2,3-dimethylbutanoyl)amino]oxyquinoline-3-carboxylic acid is sourced from PubChem (CID 88651250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).