2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid

C8H9ClN2O3 — CID 162727654

IUPAC2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCc1c(Cl)cnn(C(C)C(=O)O)c1=O
InChIInChI=1S/C8H9ClN2O3/c1-4-6(9)3-10-11(7(4)12)5(2)8(13)14/h3,5H,1-2H3,(H,13,14)
InChIKeyJCPYWVNRTUNOJV-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.85
Rot. Bonds2

About 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid

2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid (PubChem CID 162727654) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid
PubChem CID162727654
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCc1c(Cl)cnn(C(C)C(=O)O)c1=O
InChIInChI=1S/C8H9ClN2O3/c1-4-6(9)3-10-11(7(4)12)5(2)8(13)14/h3,5H,1-2H3,(H,13,14)
InChIKeyJCPYWVNRTUNOJV-UHFFFAOYSA-N
XLogP0.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid (CID 162727654) is 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid is Cc1c(Cl)cnn(C(C)C(=O)O)c1=O.
What is the InChIKey of 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is JCPYWVNRTUNOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-4-6(9)3-10-11(7(4)12)5(2)8(13)14/h3,5H,1-2H3,(H,13,14).
What are the key properties of 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid?
2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 216.62 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 162727654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).