1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid

C11H5Cl2N3O5 — CID 63952807

IUPAC1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1=O
InChIInChI=1S/C11H5Cl2N3O5/c12-6-3-5(16(20)21)4-7(13)10(6)15-2-1-8(17)9(14-15)11(18)19/h1-4H,(H,18,19)
InChIKeyUKDQKJOGRSIMJF-UHFFFAOYSA-N
MW330.08 g/mol
LogP2.15
Rot. Bonds3

About 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid

1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 63952807) has the molecular formula C11H5Cl2N3O5 and a molecular weight of 330.08 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID63952807
Molecular FormulaC11H5Cl2N3O5
Molecular Weight330.08 g/mol
Exact Mass328.96
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1=O
InChIInChI=1S/C11H5Cl2N3O5/c12-6-3-5(16(20)21)4-7(13)10(6)15-2-1-8(17)9(14-15)11(18)19/h1-4H,(H,18,19)
InChIKeyUKDQKJOGRSIMJF-UHFFFAOYSA-N
XLogP2.15
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 52.15
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-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951819
1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
CID 119415865
1-(2-chloro-4-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381235
1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 18802040
1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381162
N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119496642
1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 119431265
[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471355
1-(4-cyano-2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 78965230
1-(2,6-dichloro-4-nitrophenyl)-N-[2-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 120826708
1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451296
1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide
CID 120650047

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid (CID 63952807) is 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is O=C(O)c1nn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1=O.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is UKDQKJOGRSIMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N3O5/c12-6-3-5(16(20)21)4-7(13)10(6)15-2-1-8(17)9(14-15)11(18)19/h1-4H,(H,18,19).
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid?
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 330.08 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 63952807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).