2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid

C6H3Cl2N3O5 — CID 16785690

IUPAC2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])c(Cl)c(Cl)c1=O
InChIInChI=1S/C6H3Cl2N3O5/c7-3-4(8)6(14)10(1-2(12)13)9-5(3)11(15)16/h1H2,(H,12,13)
InChIKeyLSNNDIPPSLEBQR-UHFFFAOYSA-N
MW268.01 g/mol
LogP0.54
Rot. Bonds3

About 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid

2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid (PubChem CID 16785690) has the molecular formula C6H3Cl2N3O5 and a molecular weight of 268.01 g/mol. Its IUPAC name is 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
PubChem CID16785690
Molecular FormulaC6H3Cl2N3O5
Molecular Weight268.01 g/mol
Exact Mass266.94
IUPAC Name2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
SMILESO=C(O)Cn1nc([N+](=O)[O-])c(Cl)c(Cl)c1=O
InChIInChI=1S/C6H3Cl2N3O5/c7-3-4(8)6(14)10(1-2(12)13)9-5(3)11(15)16/h1H2,(H,12,13)
InChIKeyLSNNDIPPSLEBQR-UHFFFAOYSA-N
XLogP0.54
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid?
The IUPAC name of 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid (CID 16785690) is 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid?
The canonical SMILES for 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid is O=C(O)Cn1nc([N+](=O)[O-])c(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid?
The InChIKey is LSNNDIPPSLEBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N3O5/c7-3-4(8)6(14)10(1-2(12)13)9-5(3)11(15)16/h1H2,(H,12,13).
What are the key properties of 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid?
2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid has a molecular weight of 268.01 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid is sourced from PubChem (CID 16785690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).