3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one

C13H11Cl2NO2 — CID 11119607

IUPAC3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
SMILESO=C1CCCC2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C13H11Cl2NO2/c14-7-3-1-4-8(15)11(7)13-12-9(17)5-2-6-10(12)18-16-13/h1,3-4,10,12H,2,5-6H2
InChIKeyBJYBHGLPAZCGMQ-UHFFFAOYSA-N
MW284.14 g/mol
LogP3.47
Rot. Bonds1

About 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one

3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one (PubChem CID 11119607) has the molecular formula C13H11Cl2NO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
PubChem CID11119607
Molecular FormulaC13H11Cl2NO2
Molecular Weight284.14 g/mol
Exact Mass283.02
IUPAC Name3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
SMILESO=C1CCCC2ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C13H11Cl2NO2/c14-7-3-1-4-8(15)11(7)13-12-9(17)5-2-6-10(12)18-16-13/h1,3-4,10,12H,2,5-6H2
InChIKeyBJYBHGLPAZCGMQ-UHFFFAOYSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one with MolForge

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Related Compounds

Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
3-(2,6-Dichlorophenyl)-7-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10852553
Yndaulseyacqqw-kolcdficsa-
CID 12037574
Ywnkmgujlohsos-inwyiafrsa-
CID 21633393
3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 12708120
3-(2,6-Dichlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 68314767
3-(2,6-Dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 89275470
3-[3-(2,6-Dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazol-4-yl]propanal
CID 89275510
5-Cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 139461480
4-[[5-Cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]cyclohexan-1-one
CID 163927034

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one (CID 11119607) is 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one is O=C1CCCC2ON=C(c3c(Cl)cccc3Cl)C12.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
The InChIKey is BJYBHGLPAZCGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2/c14-7-3-1-4-8(15)11(7)13-12-9(17)5-2-6-10(12)18-16-13/h1,3-4,10,12H,2,5-6H2.
What are the key properties of 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one?
3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one has a molecular weight of 284.14 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one is sourced from PubChem (CID 11119607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).