1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid

C13H11N3O5 — CID 114696008

IUPAC1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N3O5/c17-12-6-5-10(13(18)19)14-15(12)8-7-9-3-1-2-4-11(9)16(20)21/h1-6H,7-8H2,(H,18,19)
InChIKeyVVQBLLRIRKYZBI-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.09
Rot. Bonds5

About 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid

1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114696008) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114696008
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N3O5/c17-12-6-5-10(13(18)19)14-15(12)8-7-9-3-1-2-4-11(9)16(20)21/h1-6H,7-8H2,(H,18,19)
InChIKeyVVQBLLRIRKYZBI-UHFFFAOYSA-N
XLogP1.09
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 63062455
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 84605285
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804
3,5-diethyl-1-[2-(2-nitrophenyl)ethyl]pyrazole
CID 82700258
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114695976
1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
CID 63064038
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid (CID 114696008) is 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is VVQBLLRIRKYZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c17-12-6-5-10(13(18)19)14-15(12)8-7-9-3-1-2-4-11(9)16(20)21/h1-6H,7-8H2,(H,18,19).
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid?
1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114696008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).