(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate

C12H9Cl2NO3 — CID 121013645

IUPAC(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate
SMILESCC(=O)OCc1c(Cl)c(=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H9Cl2NO3/c1-6(16)18-5-9-8-4-7(13)2-3-10(8)15-12(17)11(9)14/h2-4H,5H2,1H3,(H,15,17)
InChIKeyRCJPPUOLYFNLQD-UHFFFAOYSA-N
MW286.11 g/mol
LogP2.90
Rot. Bonds2

About (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate

(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate (PubChem CID 121013645) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate.

Molecular Properties

Compound Name(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate
PubChem CID121013645
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate
SMILESCC(=O)OCc1c(Cl)c(=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C12H9Cl2NO3/c1-6(16)18-5-9-8-4-7(13)2-3-10(8)15-12(17)11(9)14/h2-4H,5H2,1H3,(H,15,17)
InChIKeyRCJPPUOLYFNLQD-UHFFFAOYSA-N
XLogP2.90
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-2-methyl-4-oxo-1H-quinolin-3-yl)methyl acetate
CID 609460
(9-chloro-5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl acetate
CID 135737589
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
methyl 2-(2,5-dichloro-1H-indol-3-yl)acetate
CID 70404350
(3,5-dichloro-1H-indol-2-yl) ethyl carbonate
CID 22362544
(3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid
CID 178066419
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
(5-chloro-2-ethynylphenyl)methyl acetate
CID 159281899
(7-methyl-2-oxo-1H-quinolin-3-yl)methyl acetate
CID 947564
6-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonitrile
CID 54699044
2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl propanoate
CID 51031353

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate?
The IUPAC name of (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate (CID 121013645) is (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate.
What is the SMILES notation for (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate?
The canonical SMILES for (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate is CC(=O)OCc1c(Cl)c(=O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate?
The InChIKey is RCJPPUOLYFNLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c1-6(16)18-5-9-8-4-7(13)2-3-10(8)15-12(17)11(9)14/h2-4H,5H2,1H3,(H,15,17).
What are the key properties of (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate?
(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate has a molecular weight of 286.11 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate is sourced from PubChem (CID 121013645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).