methyl 3-chlorobenzenecarboperoxoate

C8H7ClO3 — CID 118256511

IUPACmethyl 3-chlorobenzenecarboperoxoate
SMILESCOOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3/c1-11-12-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKeyMGRXCNJFDMCLQH-UHFFFAOYSA-N
MW186.59 g/mol
LogP2.06
Rot. Bonds2

About methyl 3-chlorobenzenecarboperoxoate

methyl 3-chlorobenzenecarboperoxoate (PubChem CID 118256511) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is methyl 3-chlorobenzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 3-chlorobenzenecarboperoxoate
PubChem CID118256511
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Namemethyl 3-chlorobenzenecarboperoxoate
SMILESCOOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClO3/c1-11-12-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKeyMGRXCNJFDMCLQH-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloro 3-chlorobenzenecarboperoxoate
CID 87849518
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
iodo 3-chlorobenzoate
CID 148549555
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
acetyl ethaneperoxoate;(3-chlorobenzoyl) 3-chlorobenzenecarboperoxoate;cyclobutane;cyclopropane;formyloxy formate
CID 160700603
2-propoxyethyl 3-chlorobenzoate
CID 71145499
octyl 3-chlorobenzoate
CID 527808

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorobenzenecarboperoxoate?
The IUPAC name of methyl 3-chlorobenzenecarboperoxoate (CID 118256511) is methyl 3-chlorobenzenecarboperoxoate.
What is the SMILES notation for methyl 3-chlorobenzenecarboperoxoate?
The canonical SMILES for methyl 3-chlorobenzenecarboperoxoate is COOC(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-chlorobenzenecarboperoxoate?
The InChIKey is MGRXCNJFDMCLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-11-12-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3.
What are the key properties of methyl 3-chlorobenzenecarboperoxoate?
methyl 3-chlorobenzenecarboperoxoate has a molecular weight of 186.59 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorobenzenecarboperoxoate is sourced from PubChem (CID 118256511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).