2-(3-chloro-6-oxopyridazin-1-yl)acetic acid

C6H5ClN2O3 — CID 5121297

IUPAC2-(3-chloro-6-oxopyridazin-1-yl)acetic acid
SMILESO=C(O)Cn1nc(Cl)ccc1=O
InChIInChI=1S/C6H5ClN2O3/c7-4-1-2-5(10)9(8-4)3-6(11)12/h1-2H,3H2,(H,11,12)
InChIKeyNJHHVYWIVRTAAP-UHFFFAOYSA-N
MW188.57 g/mol
LogP-0.02
Rot. Bonds2

About 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid

2-(3-chloro-6-oxopyridazin-1-yl)acetic acid (PubChem CID 5121297) has the molecular formula C6H5ClN2O3 and a molecular weight of 188.57 g/mol. Its IUPAC name is 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-6-oxopyridazin-1-yl)acetic acid
PubChem CID5121297
Molecular FormulaC6H5ClN2O3
Molecular Weight188.57 g/mol
Exact Mass188.00
IUPAC Name2-(3-chloro-6-oxopyridazin-1-yl)acetic acid
SMILESO=C(O)Cn1nc(Cl)ccc1=O
InChIInChI=1S/C6H5ClN2O3/c7-4-1-2-5(10)9(8-4)3-6(11)12/h1-2H,3H2,(H,11,12)
InChIKeyNJHHVYWIVRTAAP-UHFFFAOYSA-N
XLogP-0.02
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.57
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid?
The IUPAC name of 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid (CID 5121297) is 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid is O=C(O)Cn1nc(Cl)ccc1=O.
What is the InChIKey of 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid?
The InChIKey is NJHHVYWIVRTAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3/c7-4-1-2-5(10)9(8-4)3-6(11)12/h1-2H,3H2,(H,11,12).
What are the key properties of 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid?
2-(3-chloro-6-oxopyridazin-1-yl)acetic acid has a molecular weight of 188.57 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-oxopyridazin-1-yl)acetic acid is sourced from PubChem (CID 5121297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).