2-chloropropan-2-yl pyridine-3-carboperoxoate

C9H10ClNO3 — CID 87453195

IUPAC2-chloropropan-2-yl pyridine-3-carboperoxoate
SMILESCC(C)(Cl)OOC(=O)c1cccnc1
InChIInChI=1S/C9H10ClNO3/c1-9(2,10)14-13-8(12)7-4-3-5-11-6-7/h3-6H,1-2H3
InChIKeyPEUHOLLUPRYAQX-UHFFFAOYSA-N
MW215.64 g/mol
LogP2.14
Rot. Bonds3

About 2-chloropropan-2-yl pyridine-3-carboperoxoate

2-chloropropan-2-yl pyridine-3-carboperoxoate (PubChem CID 87453195) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 2-chloropropan-2-yl pyridine-3-carboperoxoate.

Molecular Properties

Compound Name2-chloropropan-2-yl pyridine-3-carboperoxoate
PubChem CID87453195
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name2-chloropropan-2-yl pyridine-3-carboperoxoate
SMILESCC(C)(Cl)OOC(=O)c1cccnc1
InChIInChI=1S/C9H10ClNO3/c1-9(2,10)14-13-8(12)7-4-3-5-11-6-7/h3-6H,1-2H3
InChIKeyPEUHOLLUPRYAQX-UHFFFAOYSA-N
XLogP2.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
(111C)methyl pyridine-3-carboxylate
CID 11309537
ethyl pyridine-3-carboperoxoate
CID 143721352
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
CID 22254315
CID 22254315
methylsulfanyl pyridine-3-carboxylate
CID 143338769
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
1-pyridin-4-ylethyl pyridine-3-carboperoxoate
CID 140551609
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193

Frequently Asked Questions

What is the IUPAC name of 2-chloropropan-2-yl pyridine-3-carboperoxoate?
The IUPAC name of 2-chloropropan-2-yl pyridine-3-carboperoxoate (CID 87453195) is 2-chloropropan-2-yl pyridine-3-carboperoxoate.
What is the SMILES notation for 2-chloropropan-2-yl pyridine-3-carboperoxoate?
The canonical SMILES for 2-chloropropan-2-yl pyridine-3-carboperoxoate is CC(C)(Cl)OOC(=O)c1cccnc1.
What is the InChIKey of 2-chloropropan-2-yl pyridine-3-carboperoxoate?
The InChIKey is PEUHOLLUPRYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-9(2,10)14-13-8(12)7-4-3-5-11-6-7/h3-6H,1-2H3.
What are the key properties of 2-chloropropan-2-yl pyridine-3-carboperoxoate?
2-chloropropan-2-yl pyridine-3-carboperoxoate has a molecular weight of 215.64 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropan-2-yl pyridine-3-carboperoxoate is sourced from PubChem (CID 87453195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).