5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide

C10H11N2O2+ — CID 87578277

IUPAC5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide
SMILESCOc1cccc2c1C(C)=N[N+](=O)C2
InChIInChI=1S/C10H11N2O2/c1-7-10-8(6-12(13)11-7)4-3-5-9(10)14-2/h3-5H,6H2,1-2H3/q+1
InChIKeyBDRHWEBERNEXIY-UHFFFAOYSA-N
MW191.21 g/mol
LogP1.71
Rot. Bonds1

About 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide

5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide (PubChem CID 87578277) has the molecular formula C10H11N2O2+ and a molecular weight of 191.21 g/mol. Its IUPAC name is 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide.

Molecular Properties

Compound Name5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide
PubChem CID87578277
Molecular FormulaC10H11N2O2+
Molecular Weight191.21 g/mol
Exact Mass191.08
IUPAC Name5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide
SMILESCOc1cccc2c1C(C)=N[N+](=O)C2
InChIInChI=1S/C10H11N2O2/c1-7-10-8(6-12(13)11-7)4-3-5-9(10)14-2/h3-5H,6H2,1-2H3/q+1
InChIKeyBDRHWEBERNEXIY-UHFFFAOYSA-N
XLogP1.71
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide?
The IUPAC name of 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide (CID 87578277) is 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide.
What is the SMILES notation for 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide?
The canonical SMILES for 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide is COc1cccc2c1C(C)=N[N+](=O)C2.
What is the InChIKey of 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide?
The InChIKey is BDRHWEBERNEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O2/c1-7-10-8(6-12(13)11-7)4-3-5-9(10)14-2/h3-5H,6H2,1-2H3/q+1.
What are the key properties of 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide?
5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide has a molecular weight of 191.21 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-1H-phthalazin-2-ium 2-oxide is sourced from PubChem (CID 87578277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).