3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione

C15H11Cl2NO3 — CID 13228177

IUPAC3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC1=CC(=O)C2(C)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C15H11Cl2NO3/c1-7-6-10(19)15(2)12(14(7)20)13(18-21-15)11-8(16)4-3-5-9(11)17/h3-6,12H,1-2H3
InChIKeyNZYLTGJBTZMKKQ-UHFFFAOYSA-N
MW324.16 g/mol
LogP3.20
Rot. Bonds1

About 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione

3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13228177) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13228177
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCC1=CC(=O)C2(C)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C15H11Cl2NO3/c1-7-6-10(19)15(2)12(14(7)20)13(18-21-15)11-8(16)4-3-5-9(11)17/h3-6,12H,1-2H3
InChIKeyNZYLTGJBTZMKKQ-UHFFFAOYSA-N
XLogP3.20
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
3-(2,6-Dichlorophenyl)-7-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10852553
3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 11119607
3-(2,6-Dichlorophenyl)-5-propan-2-yl-4,5-dihydro-1,2-oxazole-4-carbaldehyde
CID 89275470
3-(2,6-Dichlorophenyl)-4-methoxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11277916
3-(2,6-Dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11460220
3-(2,6-dichlorophenyl)-6,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228180
6-tert-butyl-3-(2,6-dichlorophenyl)-7a-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228185
3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228187
7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228188
5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228189
6,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228190

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione (CID 13228177) is 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione is CC1=CC(=O)C2(C)ON=C(c3c(Cl)cccc3Cl)C2C1=O.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is NZYLTGJBTZMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c1-7-6-10(19)15(2)12(14(7)20)13(18-21-15)11-8(16)4-3-5-9(11)17/h3-6,12H,1-2H3.
What are the key properties of 3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione?
3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 324.16 g/mol, XLogP of 3.20, 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)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13228177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).