3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one

C12H9Cl2NO3 — CID 10989772

IUPAC3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one
SMILESO=C1OCCC2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C12H9Cl2NO3/c13-6-2-1-3-7(14)9(6)11-10-8(18-15-11)4-5-17-12(10)16/h1-3,8,10H,4-5H2
InChIKeyHPPZYDYTPMNZLZ-UHFFFAOYSA-N
MW286.11 g/mol
LogP2.66
Rot. Bonds1

About 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one

3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one (PubChem CID 10989772) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one
PubChem CID10989772
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one
SMILESO=C1OCCC2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C12H9Cl2NO3/c13-6-2-1-3-7(14)9(6)11-10-8(18-15-11)4-5-17-12(10)16/h1-3,8,10H,4-5H2
InChIKeyHPPZYDYTPMNZLZ-UHFFFAOYSA-N
XLogP2.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one with MolForge

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Related Compounds

Methyl 4,5-dihydro-5-methyl-3-(2,3,6-trichlorophenyl)isoxazole-4-carboxylate
CID 74397543
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135005635
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135006890
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135007342
Methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 139214216
2-[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 82300192
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 11119607
Yndaulseyacqqw-kolcdficsa-
CID 12037574

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one (CID 10989772) is 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one is O=C1OCCC2ON=C(c3c(Cl)cccc3Cl)C12.
What is the InChIKey of 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one?
The InChIKey is HPPZYDYTPMNZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c13-6-2-1-3-7(14)9(6)11-10-8(18-15-11)4-5-17-12(10)16/h1-3,8,10H,4-5H2.
What are the key properties of 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one?
3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one has a molecular weight of 286.11 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-3a,6,7,7a-tetrahydropyrano[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 10989772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).