1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid

C8H7ClN2O3 — CID 114696003

IUPAC1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(C/C=C/Cl)n1
InChIInChI=1S/C8H7ClN2O3/c9-4-1-5-11-7(12)3-2-6(10-11)8(13)14/h1-4H,5H2,(H,13,14)/b4-1+
InChIKeyIMNVWQVICROFFH-DAFODLJHSA-N
MW214.61 g/mol
LogP0.69
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid

1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114696003) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114696003
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(C/C=C/Cl)n1
InChIInChI=1S/C8H7ClN2O3/c9-4-1-5-11-7(12)3-2-6(10-11)8(13)14/h1-4H,5H2,(H,13,14)/b4-1+
InChIKeyIMNVWQVICROFFH-DAFODLJHSA-N
XLogP0.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-1-prop-2-enylpyridazine-3-carboxylic acid
CID 130170703
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-oxopyridazine-3-carboxylic acid
CID 106438934
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
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-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114695976
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
(E)-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 62923037
1-bromo-6-oxopyridazine-3-carboxylic acid
CID 150434130

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid (CID 114696003) is 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(C/C=C/Cl)n1.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is IMNVWQVICROFFH-DAFODLJHSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c9-4-1-5-11-7(12)3-2-6(10-11)8(13)14/h1-4H,5H2,(H,13,14)/b4-1+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid?
1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 214.61 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114696003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).