2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one

C14H17NO4 — CID 2725977

IUPAC2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(C(C)(C)C)oc(=O)c2cc1OC
InChIInChI=1S/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3
InChIKeyXMOXXXKZJFISPX-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.50
Rot. Bonds2

About 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one

2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 2725977) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one
PubChem CID2725977
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(C(C)(C)C)oc(=O)c2cc1OC
InChIInChI=1S/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3
InChIKeyXMOXXXKZJFISPX-UHFFFAOYSA-N
XLogP2.50
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 2725977) is 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(C(C)(C)C)oc(=O)c2cc1OC.
What is the InChIKey of 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one?
The InChIKey is XMOXXXKZJFISPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3.
What are the key properties of 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one?
2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 263.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 2725977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).