2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid

C7H4ClN3O3 — CID 162727220

IUPAC2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid
SMILESN#Cc1c(Cl)cnn(CC(=O)O)c1=O
InChIInChI=1S/C7H4ClN3O3/c8-5-2-10-11(3-6(12)13)7(14)4(5)1-9/h2H,3H2,(H,12,13)
InChIKeyPUQBLWJIBSSSFQ-UHFFFAOYSA-N
MW213.58 g/mol
LogP-0.15
Rot. Bonds2

About 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid

2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid (PubChem CID 162727220) has the molecular formula C7H4ClN3O3 and a molecular weight of 213.58 g/mol. Its IUPAC name is 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid
PubChem CID162727220
Molecular FormulaC7H4ClN3O3
Molecular Weight213.58 g/mol
Exact Mass212.99
IUPAC Name2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid
SMILESN#Cc1c(Cl)cnn(CC(=O)O)c1=O
InChIInChI=1S/C7H4ClN3O3/c8-5-2-10-11(3-6(12)13)7(14)4(5)1-9/h2H,3H2,(H,12,13)
InChIKeyPUQBLWJIBSSSFQ-UHFFFAOYSA-N
XLogP-0.15
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.58
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid?
The IUPAC name of 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid (CID 162727220) is 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid is N#Cc1c(Cl)cnn(CC(=O)O)c1=O.
What is the InChIKey of 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid?
The InChIKey is PUQBLWJIBSSSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O3/c8-5-2-10-11(3-6(12)13)7(14)4(5)1-9/h2H,3H2,(H,12,13).
What are the key properties of 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid?
2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid has a molecular weight of 213.58 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid is sourced from PubChem (CID 162727220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).