3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione

C18H11Cl2NO3 — CID 13228186

IUPAC3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
SMILESCC12ON=C(c3c(Cl)cccc3Cl)C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11Cl2NO3/c1-18-14(16(22)9-5-2-3-6-10(9)17(18)23)15(21-24-18)13-11(19)7-4-8-12(13)20/h2-8,14H,1H3
InChIKeyUUMFBCAWMRJLEO-UHFFFAOYSA-N
MW360.20 g/mol
LogP4.18
Rot. Bonds1

About 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione

3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione (PubChem CID 13228186) has the molecular formula C18H11Cl2NO3 and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
PubChem CID13228186
Molecular FormulaC18H11Cl2NO3
Molecular Weight360.20 g/mol
Exact Mass359.01
IUPAC Name3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
SMILESCC12ON=C(c3c(Cl)cccc3Cl)C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11Cl2NO3/c1-18-14(16(22)9-5-2-3-6-10(9)17(18)23)15(21-24-18)13-11(19)7-4-8-12(13)20/h2-8,14H,1H3
InChIKeyUUMFBCAWMRJLEO-UHFFFAOYSA-N
XLogP4.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

3-(p-Chlorophenyl)-4-phenyl-4,5-dihydroisoxazole-5-spiro-2'-1',2',3',4'-tetrahydronaphthalen-1'-one
CID 139058270
3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
CID 90831619
3'-(2,6-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 11791834
3'-(4-chlorophenyl)-4'-phenylspiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 15316876
3-(2,6-dichlorophenyl)-7a-methyl-6-propan-2-yl-3aH-1,2-benzoxazole-4,7-dione
CID 15442603
3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione
CID 15442604
3-(2,6-dichlorophenyl)-6,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione
CID 15442605
3-(2,6-dichlorophenyl)-5,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione
CID 15442606
9a-tert-butyl-3-(2,6-dichlorophenyl)-3aH-benzo[f][1,2]benzoxazole-4,9-dione
CID 15442607
6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 15442608

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The IUPAC name of 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione (CID 13228186) is 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The canonical SMILES for 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione is CC12ON=C(c3c(Cl)cccc3Cl)C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
The InChIKey is UUMFBCAWMRJLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO3/c1-18-14(16(22)9-5-2-3-6-10(9)17(18)23)15(21-24-18)13-11(19)7-4-8-12(13)20/h2-8,14H,1H3.
What are the key properties of 3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione?
3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione has a molecular weight of 360.20 g/mol, XLogP of 4.18, 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)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione is sourced from PubChem (CID 13228186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).