2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride

C9H12ClNO4 — CID 70548431

IUPAC2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride
SMILESCc1cc(=O)c(OCC(=O)O)cn1C.Cl
InChIInChI=1S/C9H11NO4.ClH/c1-6-3-7(11)8(4-10(6)2)14-5-9(12)13;/h3-4H,5H2,1-2H3,(H,12,13);1H
InChIKeyPIPHBPQDMRTUDZ-UHFFFAOYSA-N
MW233.65 g/mol
LogP0.58
Rot. Bonds3

About 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride

2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride (PubChem CID 70548431) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride
PubChem CID70548431
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Name2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride
SMILESCc1cc(=O)c(OCC(=O)O)cn1C.Cl
InChIInChI=1S/C9H11NO4.ClH/c1-6-3-7(11)8(4-10(6)2)14-5-9(12)13;/h3-4H,5H2,1-2H3,(H,12,13);1H
InChIKeyPIPHBPQDMRTUDZ-UHFFFAOYSA-N
XLogP0.58
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride?
The IUPAC name of 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride (CID 70548431) is 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride is Cc1cc(=O)c(OCC(=O)O)cn1C.Cl.
What is the InChIKey of 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride?
The InChIKey is PIPHBPQDMRTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.ClH/c1-6-3-7(11)8(4-10(6)2)14-5-9(12)13;/h3-4H,5H2,1-2H3,(H,12,13);1H.
What are the key properties of 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride?
2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride has a molecular weight of 233.65 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]acetic acid;hydrochloride is sourced from PubChem (CID 70548431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).