2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid

C12H9ClN2O3 — CID 4054537

IUPAC2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C12H9ClN2O3/c13-9-3-1-8(2-4-9)10-5-6-11(16)15(14-10)7-12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyFKLPNRKBUSYBOB-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.65
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid

2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 4054537) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID4054537
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C12H9ClN2O3/c13-9-3-1-8(2-4-9)10-5-6-11(16)15(14-10)7-12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyFKLPNRKBUSYBOB-UHFFFAOYSA-N
XLogP1.65
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid (CID 4054537) is 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is FKLPNRKBUSYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-9-3-1-8(2-4-9)10-5-6-11(16)15(14-10)7-12(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 264.67 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 4054537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).