3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea

C13H13Cl2N3O2 — CID 2743036

IUPAC3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)C
InChIInChI=1S/C13H13Cl2N3O2/c1-7-11(16-13(19)18(2)3)12(17-20-7)10-8(14)5-4-6-9(10)15/h4-6H,1-3H3,(H,16,19)
InChIKeyBIUVUXWPDPSGCZ-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.05
Rot. Bonds2

About 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea

3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea (PubChem CID 2743036) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea
PubChem CID2743036
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)C
InChIInChI=1S/C13H13Cl2N3O2/c1-7-11(16-13(19)18(2)3)12(17-20-7)10-8(14)5-4-6-9(10)15/h4-6H,1-3H3,(H,16,19)
InChIKeyBIUVUXWPDPSGCZ-UHFFFAOYSA-N
XLogP4.05
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea (CID 2743036) is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)C.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea?
The InChIKey is BIUVUXWPDPSGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-7-11(16-13(19)18(2)3)12(17-20-7)10-8(14)5-4-6-9(10)15/h4-6H,1-3H3,(H,16,19).
What are the key properties of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea?
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea has a molecular weight of 314.17 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 2743036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).