3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate

C14H13N3O3 — CID 10445877

IUPAC3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate
SMILESCCOC(=O)c1cnn2c3ccccc3[n+](C)c2c1[O-]
InChIInChI=1S/C14H13N3O3/c1-3-20-14(19)9-8-15-17-11-7-5-4-6-10(11)16(2)13(17)12(9)18/h4-8H,3H2,1-2H3
InChIKeyQUFODWRRFTZHGY-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.56
Rot. Bonds2

About 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate

3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate (PubChem CID 10445877) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate
PubChem CID10445877
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate
SMILESCCOC(=O)c1cnn2c3ccccc3[n+](C)c2c1[O-]
InChIInChI=1S/C14H13N3O3/c1-3-20-14(19)9-8-15-17-11-7-5-4-6-10(11)16(2)13(17)12(9)18/h4-8H,3H2,1-2H3
InChIKeyQUFODWRRFTZHGY-UHFFFAOYSA-N
XLogP0.56
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoate
CID 3376847
ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
CID 44588653
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl propanoate;ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
CID 161412024
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 4-(4-methoxyphenyl)sulfonylpyrazolo[1,5-a]benzimidazole-3-carboxylate
CID 166175673
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 2-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944198

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate?
The IUPAC name of 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate (CID 10445877) is 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate.
What is the SMILES notation for 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate?
The canonical SMILES for 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate is CCOC(=O)c1cnn2c3ccccc3[n+](C)c2c1[O-].
What is the InChIKey of 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate?
The InChIKey is QUFODWRRFTZHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-3-20-14(19)9-8-15-17-11-7-5-4-6-10(11)16(2)13(17)12(9)18/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate?
3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate has a molecular weight of 271.28 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-methylpyridazino[1,6-a]benzimidazol-5-ium-4-olate is sourced from PubChem (CID 10445877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).