2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one

C12H8N4O4 — CID 118905420

IUPAC2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one
SMILESCn1nc(-c2nc3cc([N+](=O)[O-])ccc3o2)ccc1=O
InChIInChI=1S/C12H8N4O4/c1-15-11(17)5-3-8(14-15)12-13-9-6-7(16(18)19)2-4-10(9)20-12/h2-6H,1H3
InChIKeyLNDGLBFCXNOMLC-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.50
Rot. Bonds2

About 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one

2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one (PubChem CID 118905420) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one
PubChem CID118905420
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one
SMILESCn1nc(-c2nc3cc([N+](=O)[O-])ccc3o2)ccc1=O
InChIInChI=1S/C12H8N4O4/c1-15-11(17)5-3-8(14-15)12-13-9-6-7(16(18)19)2-4-10(9)20-12/h2-6H,1H3
InChIKeyLNDGLBFCXNOMLC-UHFFFAOYSA-N
XLogP1.50
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one?
The IUPAC name of 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one (CID 118905420) is 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one?
The canonical SMILES for 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one is Cn1nc(-c2nc3cc([N+](=O)[O-])ccc3o2)ccc1=O.
What is the InChIKey of 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one?
The InChIKey is LNDGLBFCXNOMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-15-11(17)5-3-8(14-15)12-13-9-6-7(16(18)19)2-4-10(9)20-12/h2-6H,1H3.
What are the key properties of 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one?
2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one has a molecular weight of 272.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one is sourced from PubChem (CID 118905420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).