5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide

C13H13ClN2O4 — CID 131977166

IUPAC5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2cc(O)c(O)c(Cl)c2c1=O
InChIInChI=1S/C13H13ClN2O4/c1-5(2)16-13(20)6-4-15-7-3-8(17)12(19)10(14)9(7)11(6)18/h3-5,17,19H,1-2H3,(H,15,18)(H,16,20)
InChIKeyIBKNHJNLCFYCAZ-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.73
Rot. Bonds2

About 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide

5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide (PubChem CID 131977166) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
PubChem CID131977166
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2cc(O)c(O)c(Cl)c2c1=O
InChIInChI=1S/C13H13ClN2O4/c1-5(2)16-13(20)6-4-15-7-3-8(17)12(19)10(14)9(7)11(6)18/h3-5,17,19H,1-2H3,(H,15,18)(H,16,20)
InChIKeyIBKNHJNLCFYCAZ-UHFFFAOYSA-N
XLogP1.73
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
The IUPAC name of 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide (CID 131977166) is 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide.
What is the SMILES notation for 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
The canonical SMILES for 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide is CC(C)NC(=O)c1c[nH]c2cc(O)c(O)c(Cl)c2c1=O.
What is the InChIKey of 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
The InChIKey is IBKNHJNLCFYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-5(2)16-13(20)6-4-15-7-3-8(17)12(19)10(14)9(7)11(6)18/h3-5,17,19H,1-2H3,(H,15,18)(H,16,20).
What are the key properties of 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide has a molecular weight of 296.71 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide is sourced from PubChem (CID 131977166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).