3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one

C16H10ClNO4 — CID 54732078

IUPAC3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO4/c17-9-2-3-10-11(6-9)18-16(20)14(15(10)19)8-1-4-12-13(5-8)22-7-21-12/h1-6H,7H2,(H2,18,19,20)
InChIKeyPDXKTYWOPRNNBO-UHFFFAOYSA-N
MW315.71 g/mol
LogP3.28
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one

3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one (PubChem CID 54732078) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one
PubChem CID54732078
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO4/c17-9-2-3-10-11(6-9)18-16(20)14(15(10)19)8-1-4-12-13(5-8)22-7-21-12/h1-6H,7H2,(H2,18,19,20)
InChIKeyPDXKTYWOPRNNBO-UHFFFAOYSA-N
XLogP3.28
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one
CID 142676342
7-chloro-4-hydroxy-3-(5-phenylfuran-2-yl)-1H-quinolin-2-one
CID 54736899
7-chloro-4-hydroxy-3-methylsulfonyl-1H-quinolin-2-one
CID 54689450
8-chloro-5-hydroxy-4-pyridin-3-yl-1H-1-benzazepine-2,3-dione
CID 10380093
7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid
CID 54684829
7-chloro-4-hydroxy-3-(3-indol-1-ylphenyl)-1H-quinolin-2-one
CID 54704880
N-(1,3-benzodioxol-5-yl)-6-chloro-3-methyl-1H-indole-2-carboxamide
CID 113205360
7-chloro-3-(3-chlorophenyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 123738317
7-chloro-3-cyclohexyl-4-hydroxy-1H-quinolin-2-one
CID 54737097
7-chloro-4-hydroxy-3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-quinolin-2-one
CID 54684819
7-chloro-1-hydroxy-1,5-dihydrofuro[3,4-c]quinoline-3,4-dione
CID 21474022
N-[3-(1,3-benzodioxol-5-yl)-6-chloro-4-oxochromen-2-yl]-4-fluorobenzamide
CID 4896449

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one (CID 54732078) is 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one is O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one?
The InChIKey is PDXKTYWOPRNNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4/c17-9-2-3-10-11(6-9)18-16(20)14(15(10)19)8-1-4-12-13(5-8)22-7-21-12/h1-6H,7H2,(H2,18,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one?
3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one has a molecular weight of 315.71 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 54732078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).