6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one

C13H16ClNO2 — CID 42625263

IUPAC6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(C)c2c(c(C)c1Cl)NC(=O)C(C)(C)O2
InChIInChI=1S/C13H16ClNO2/c1-6-7(2)11-10(8(3)9(6)14)15-12(16)13(4,5)17-11/h1-5H3,(H,15,16)
InChIKeyNRYRDHJCTDJHEM-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.37
Rot. Bonds

About 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one

6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one (PubChem CID 42625263) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
PubChem CID42625263
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one
SMILESCc1c(C)c2c(c(C)c1Cl)NC(=O)C(C)(C)O2
InChIInChI=1S/C13H16ClNO2/c1-6-7(2)11-10(8(3)9(6)14)15-12(16)13(4,5)17-11/h1-5H3,(H,15,16)
InChIKeyNRYRDHJCTDJHEM-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one (CID 42625263) is 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one is Cc1c(C)c2c(c(C)c1Cl)NC(=O)C(C)(C)O2.
What is the InChIKey of 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NRYRDHJCTDJHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-6-7(2)11-10(8(3)9(6)14)15-12(16)13(4,5)17-11/h1-5H3,(H,15,16).
What are the key properties of 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one?
6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 253.73 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2,5,7,8-pentamethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42625263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).