1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid

C9H9ClN2O3 — CID 106438934

IUPAC1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
SMILESC/C(=C/Cl)Cn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H9ClN2O3/c1-6(4-10)5-12-8(13)3-2-7(11-12)9(14)15/h2-4H,5H2,1H3,(H,14,15)/b6-4-
InChIKeyROICGXKQGVTPLV-XQRVVYSFSA-N
MW228.64 g/mol
LogP1.08
Rot. Bonds3

About 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid

1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 106438934) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID106438934
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Name1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
SMILESC/C(=C/Cl)Cn1nc(C(=O)O)ccc1=O
InChIInChI=1S/C9H9ClN2O3/c1-6(4-10)5-12-8(13)3-2-7(11-12)9(14)15/h2-4H,5H2,1H3,(H,14,15)/b6-4-
InChIKeyROICGXKQGVTPLV-XQRVVYSFSA-N
XLogP1.08
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 114696003
6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
1-[2-(2-chloroanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxylic acid
CID 114696103
1-[2-(2-methylpropoxy)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 106453912
1-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114695976
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
1-hept-6-enyl-6-oxopyridazine-3-carboxylic acid
CID 107007570
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114695973
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696002
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid (CID 106438934) is 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid is C/C(=C/Cl)Cn1nc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is ROICGXKQGVTPLV-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-6(4-10)5-12-8(13)3-2-7(11-12)9(14)15/h2-4H,5H2,1H3,(H,14,15)/b6-4-.
What are the key properties of 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 228.64 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 106438934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).