6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one

C12H13Cl2NO2 — CID 69261698

IUPAC6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCc1c(Cl)cc2c(c1Cl)OC(C(C)C)C(=O)N2
InChIInChI=1S/C12H13Cl2NO2/c1-5(2)10-12(16)15-8-4-7(13)6(3)9(14)11(8)17-10/h4-5,10H,1-3H3,(H,15,16)
InChIKeyPAEWLXXRUCACIH-UHFFFAOYSA-N
MW274.15 g/mol
LogP3.66
Rot. Bonds1

About 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one

6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 69261698) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID69261698
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCc1c(Cl)cc2c(c1Cl)OC(C(C)C)C(=O)N2
InChIInChI=1S/C12H13Cl2NO2/c1-5(2)10-12(16)15-8-4-7(13)6(3)9(14)11(8)17-10/h4-5,10H,1-3H3,(H,15,16)
InChIKeyPAEWLXXRUCACIH-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 69261698) is 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one is Cc1c(Cl)cc2c(c1Cl)OC(C(C)C)C(=O)N2.
What is the InChIKey of 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is PAEWLXXRUCACIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-5(2)10-12(16)15-8-4-7(13)6(3)9(14)11(8)17-10/h4-5,10H,1-3H3,(H,15,16).
What are the key properties of 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 274.15 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-7-methyl-2-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 69261698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).