methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate

C9H11ClN2O4 — CID 171896642

IUPACmethyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C9H11ClN2O4/c1-16-8(14)4-6(13)9(15)5-2-3-7(10)12-11-5/h2-3,6,9,13,15H,4H2,1H3
InChIKeyAPKIWZKAARAEBB-UHFFFAOYSA-N
MW246.65 g/mol
LogP0.09
Rot. Bonds4

About methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate

methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate (PubChem CID 171896642) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate
PubChem CID171896642
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC Namemethyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C9H11ClN2O4/c1-16-8(14)4-6(13)9(15)5-2-3-7(10)12-11-5/h2-3,6,9,13,15H,4H2,1H3
InChIKeyAPKIWZKAARAEBB-UHFFFAOYSA-N
XLogP0.09
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
CID 171895389
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 4-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)-3,4-dihydroxybutanoate
CID 171895831
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
4-azido-1-(6-chloropyridazin-3-yl)butane-1,2-diol
CID 171880517
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate (CID 171896642) is methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(Cl)nn1.
What is the InChIKey of methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate?
The InChIKey is APKIWZKAARAEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/c1-16-8(14)4-6(13)9(15)5-2-3-7(10)12-11-5/h2-3,6,9,13,15H,4H2,1H3.
What are the key properties of methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate?
methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate has a molecular weight of 246.65 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloropyridazin-3-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).