1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C13H13N3O5 — CID 63062455

IUPAC1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCc2ccccc2[N+](=O)[O-])C(=O)CC1
InChIInChI=1S/C13H13N3O5/c17-12-6-5-10(13(18)19)14-15(12)8-7-9-3-1-2-4-11(9)16(20)21/h1-4H,5-8H2,(H,18,19)
InChIKeyTWGFXDZQPYMWIV-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.20
Rot. Bonds5

About 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 63062455) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID63062455
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCc2ccccc2[N+](=O)[O-])C(=O)CC1
InChIInChI=1S/C13H13N3O5/c17-12-6-5-10(13(18)19)14-15(12)8-7-9-3-1-2-4-11(9)16(20)21/h1-4H,5-8H2,(H,18,19)
InChIKeyTWGFXDZQPYMWIV-UHFFFAOYSA-N
XLogP1.20
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 63062455) is 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(CCc2ccccc2[N+](=O)[O-])C(=O)CC1.
What is the InChIKey of 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is TWGFXDZQPYMWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-12-6-5-10(13(18)19)14-15(12)8-7-9-3-1-2-4-11(9)16(20)21/h1-4H,5-8H2,(H,18,19).
What are the key properties of 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 63062455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).