2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid

C7H5ClF2N2O3 — CID 162727688

IUPAC2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc(Cl)c(C(F)F)c1=O
InChIInChI=1S/C7H5ClF2N2O3/c8-3-1-11-12(2-4(13)14)7(15)5(3)6(9)10/h1,6H,2H2,(H,13,14)
InChIKeyVSMYBSASDNWESO-UHFFFAOYSA-N
MW238.58 g/mol
LogP0.92
Rot. Bonds3

About 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid

2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 162727688) has the molecular formula C7H5ClF2N2O3 and a molecular weight of 238.58 g/mol. Its IUPAC name is 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID162727688
Molecular FormulaC7H5ClF2N2O3
Molecular Weight238.58 g/mol
Exact Mass238.00
IUPAC Name2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc(Cl)c(C(F)F)c1=O
InChIInChI=1S/C7H5ClF2N2O3/c8-3-1-11-12(2-4(13)14)7(15)5(3)6(9)10/h1,6H,2H2,(H,13,14)
InChIKeyVSMYBSASDNWESO-UHFFFAOYSA-N
XLogP0.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.58
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluoro-5-methyl-6-oxopyridazin-1-yl)acetic acid
CID 162727134
Methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate
CID 162728088
2-(5-Chloro-4-fluoro-6-oxopyridazin-1-yl)acetic acid
CID 162728183
2-[4-Chloro-5-[(dimethylamino)methyl]-6-oxopyridazin-1-yl]acetic acid
CID 162727131
2-(4-Chloro-5-cyano-6-oxopyridazin-1-yl)acetic acid
CID 162727220
2-(4-Chloro-5-methyl-6-oxopyridazin-1-yl)acetic acid
CID 162727522
2-(4-Chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 162727654

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid (CID 162727688) is 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid is O=C(O)Cn1ncc(Cl)c(C(F)F)c1=O.
What is the InChIKey of 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is VSMYBSASDNWESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2N2O3/c8-3-1-11-12(2-4(13)14)7(15)5(3)6(9)10/h1,6H,2H2,(H,13,14).
What are the key properties of 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid?
2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 238.58 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 162727688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).