tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate

C23H30Cl3N3O7 — CID 157257721

IUPACtert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OCl.COC(=O)c1c[nH]c(Cl)c1.COC(=O)c1cc(C)[nH]c1Cl.COC(=O)c1cc[nH]c1
InChIInChI=1S/C7H8ClNO2.C6H6ClNO2.C6H7NO2.C4H9ClO/c1-4-3-5(6(8)9-4)7(10)11-2;1-10-6(9)4-2-5(7)8-3-4;1-9-6(8)5-2-3-7-4-5;1-4(2,3)6-5/h3,9H,1-2H3;2-3,8H,1H3;2-4,7H,1H3;1-3H3
InChIKeyAXBWEKVCTAOTGO-UHFFFAOYSA-N
MW566.87 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate

tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate (PubChem CID 157257721) has the molecular formula C23H30Cl3N3O7 and a molecular weight of 566.87 g/mol. Its IUPAC name is tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate
PubChem CID157257721
Molecular FormulaC23H30Cl3N3O7
Molecular Weight566.87 g/mol
Exact Mass565.11
IUPAC Nametert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate
SMILESCC(C)(C)OCl.COC(=O)c1c[nH]c(Cl)c1.COC(=O)c1cc(C)[nH]c1Cl.COC(=O)c1cc[nH]c1
InChIInChI=1S/C7H8ClNO2.C6H6ClNO2.C6H7NO2.C4H9ClO/c1-4-3-5(6(8)9-4)7(10)11-2;1-10-6(9)4-2-5(7)8-3-4;1-9-6(8)5-2-3-7-4-5;1-4(2,3)6-5/h3,9H,1-2H3;2-3,8H,1H3;2-4,7H,1H3;1-3H3
InChIKeyAXBWEKVCTAOTGO-UHFFFAOYSA-N
XLogP5.97
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate (CID 157257721) is tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate is CC(C)(C)OCl.COC(=O)c1c[nH]c(Cl)c1.COC(=O)c1cc(C)[nH]c1Cl.COC(=O)c1cc[nH]c1.
What is the InChIKey of tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate?
The InChIKey is AXBWEKVCTAOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2.C6H6ClNO2.C6H7NO2.C4H9ClO/c1-4-3-5(6(8)9-4)7(10)11-2;1-10-6(9)4-2-5(7)8-3-4;1-9-6(8)5-2-3-7-4-5;1-4(2,3)6-5/h3,9H,1-2H3;2-3,8H,1H3;2-4,7H,1H3;1-3H3.
What are the key properties of tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate?
tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate has a molecular weight of 566.87 g/mol, XLogP of 5.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hypochlorite;methyl 2-chloro-5-methyl-1H-pyrrole-3-carboxylate;methyl 5-chloro-1H-pyrrole-3-carboxylate;methyl 1H-pyrrole-3-carboxylate is sourced from PubChem (CID 157257721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).