2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid

C12H13Cl2N3O4 — CID 63870220

IUPAC2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)c2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C12H13Cl2N3O4/c13-9-5-8(11(14)16-15-9)12(20)17-3-1-7(2-4-17)21-6-10(18)19/h5,7H,1-4,6H2,(H,18,19)
InChIKeyUPWWVHRBYUVURH-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.49
Rot. Bonds4

About 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid

2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid (PubChem CID 63870220) has the molecular formula C12H13Cl2N3O4 and a molecular weight of 334.16 g/mol. Its IUPAC name is 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid
PubChem CID63870220
Molecular FormulaC12H13Cl2N3O4
Molecular Weight334.16 g/mol
Exact Mass333.03
IUPAC Name2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(C(=O)c2cc(Cl)nnc2Cl)CC1
InChIInChI=1S/C12H13Cl2N3O4/c13-9-5-8(11(14)16-15-9)12(20)17-3-1-7(2-4-17)21-6-10(18)19/h5,7H,1-4,6H2,(H,18,19)
InChIKeyUPWWVHRBYUVURH-UHFFFAOYSA-N
XLogP1.49
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,6-dichloropyridazin-4-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291069
2-[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869220
2-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]oxyacetic acid
CID 107526554
2-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870230
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63869549
2-[1-(3,6-dichloropyridazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657196
2-[1-(4-chloropyridine-2-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63870387
2-[1-(2-bromobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870210
2-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]oxyacetic acid
CID 65214503
2-[1-(4-methylthiophene-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 79802681
2-[1-(5-bromo-2-fluorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870882
(3,6-dichloropyridazin-4-yl)-(2,5-dihydropyrrol-1-yl)methanone
CID 131053206

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid (CID 63870220) is 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(C(=O)c2cc(Cl)nnc2Cl)CC1.
What is the InChIKey of 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is UPWWVHRBYUVURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O4/c13-9-5-8(11(14)16-15-9)12(20)17-3-1-7(2-4-17)21-6-10(18)19/h5,7H,1-4,6H2,(H,18,19).
What are the key properties of 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid?
2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 334.16 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63870220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).