methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate

C12H10N3O6+ — CID 76845812

IUPACmethyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate
SMILESCOC(=O)C1=CC2=NC3=[N+](CCO3)C(=O)C2=CC1[N+](=O)[O-]
InChIInChI=1S/C12H10N3O6/c1-20-11(17)7-4-8-6(5-9(7)15(18)19)10(16)14-2-3-21-12(14)13-8/h4-5,9H,2-3H2,1H3/q+1
InChIKeyYLZLKNZKKVJQIB-UHFFFAOYSA-N
MW292.23 g/mol
LogP-0.95
Rot. Bonds2

About methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate

methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate (PubChem CID 76845812) has the molecular formula C12H10N3O6+ and a molecular weight of 292.23 g/mol. Its IUPAC name is methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate
PubChem CID76845812
Molecular FormulaC12H10N3O6+
Molecular Weight292.23 g/mol
Exact Mass292.06
IUPAC Namemethyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate
SMILESCOC(=O)C1=CC2=NC3=[N+](CCO3)C(=O)C2=CC1[N+](=O)[O-]
InChIInChI=1S/C12H10N3O6/c1-20-11(17)7-4-8-6(5-9(7)15(18)19)10(16)14-2-3-21-12(14)13-8/h4-5,9H,2-3H2,1H3/q+1
InChIKeyYLZLKNZKKVJQIB-UHFFFAOYSA-N
XLogP-0.95
TPSA111.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 5-0.95
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate?
The IUPAC name of methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate (CID 76845812) is methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate.
What is the SMILES notation for methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate?
The canonical SMILES for methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate is COC(=O)C1=CC2=NC3=[N+](CCO3)C(=O)C2=CC1[N+](=O)[O-].
What is the InChIKey of methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate?
The InChIKey is YLZLKNZKKVJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3O6/c1-20-11(17)7-4-8-6(5-9(7)15(18)19)10(16)14-2-3-21-12(14)13-8/h4-5,9H,2-3H2,1H3/q+1.
What are the key properties of methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate?
methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate has a molecular weight of 292.23 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate is sourced from PubChem (CID 76845812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).