8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione

C10H10NO4+ — CID 73166502

IUPAC8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione
SMILESCOC1C=CC=C2C(=O)OC(=O)[N+](C)=C21
InChIInChI=1S/C10H10NO4/c1-11-8-6(9(12)15-10(11)13)4-3-5-7(8)14-2/h3-5,7H,1-2H3/q+1
InChIKeyNQNQKZCIHBFRKE-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.26
Rot. Bonds1

About 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione

8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione (PubChem CID 73166502) has the molecular formula C10H10NO4+ and a molecular weight of 208.19 g/mol. Its IUPAC name is 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione.

Molecular Properties

Compound Name8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione
PubChem CID73166502
Molecular FormulaC10H10NO4+
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione
SMILESCOC1C=CC=C2C(=O)OC(=O)[N+](C)=C21
InChIInChI=1S/C10H10NO4/c1-11-8-6(9(12)15-10(11)13)4-3-5-7(8)14-2/h3-5,7H,1-2H3/q+1
InChIKeyNQNQKZCIHBFRKE-UHFFFAOYSA-N
XLogP0.26
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-8H-3,1-benzoxazine-2,4-dione
CID 71303004
1-Ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439284

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione?
The IUPAC name of 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione (CID 73166502) is 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione.
What is the SMILES notation for 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione?
The canonical SMILES for 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione is COC1C=CC=C2C(=O)OC(=O)[N+](C)=C21.
What is the InChIKey of 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione?
The InChIKey is NQNQKZCIHBFRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NO4/c1-11-8-6(9(12)15-10(11)13)4-3-5-7(8)14-2/h3-5,7H,1-2H3/q+1.
What are the key properties of 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione?
8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione has a molecular weight of 208.19 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-methyl-8H-3,1-benzoxazin-1-ium-2,4-dione is sourced from PubChem (CID 73166502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).