2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride

C11H11ClN2O3 — CID 164953358

IUPAC2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride
SMILESC[n+]1cc(OCC(=O)O)c2ccccc2n1.[Cl-]
InChIInChI=1S/C11H10N2O3.ClH/c1-13-6-10(16-7-11(14)15)8-4-2-3-5-9(8)12-13;/h2-6H,7H2,1H3;1H
InChIKeyVWJJECZUTMLBHJ-UHFFFAOYSA-N
MW254.67 g/mol
LogP-2.47
Rot. Bonds3

About 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride

2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride (PubChem CID 164953358) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride.

Molecular Properties

Compound Name2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride
PubChem CID164953358
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride
SMILESC[n+]1cc(OCC(=O)O)c2ccccc2n1.[Cl-]
InChIInChI=1S/C11H10N2O3.ClH/c1-13-6-10(16-7-11(14)15)8-4-2-3-5-9(8)12-13;/h2-6H,7H2,1H3;1H
InChIKeyVWJJECZUTMLBHJ-UHFFFAOYSA-N
XLogP-2.47
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 5-2.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride?
The IUPAC name of 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride (CID 164953358) is 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride.
What is the SMILES notation for 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride?
The canonical SMILES for 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride is C[n+]1cc(OCC(=O)O)c2ccccc2n1.[Cl-].
What is the InChIKey of 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride?
The InChIKey is VWJJECZUTMLBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.ClH/c1-13-6-10(16-7-11(14)15)8-4-2-3-5-9(8)12-13;/h2-6H,7H2,1H3;1H.
What are the key properties of 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride?
2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride has a molecular weight of 254.67 g/mol, XLogP of -2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcinnolin-2-ium-4-yl)oxyacetic acid chloride is sourced from PubChem (CID 164953358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).