methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate

C11H14ClNO4 — CID 14479926

IUPACmethyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)ccn1CCCl
InChIInChI=1S/C11H14ClNO4/c1-16-10(14)7-9-8(11(15)17-2)3-5-13(9)6-4-12/h3,5H,4,6-7H2,1-2H3
InChIKeyRVHABDZXTJUXHH-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.23
Rot. Bonds5

About methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate

methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate (PubChem CID 14479926) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate
PubChem CID14479926
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namemethyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)ccn1CCCl
InChIInChI=1S/C11H14ClNO4/c1-16-10(14)7-9-8(11(15)17-2)3-5-13(9)6-4-12/h3,5H,4,6-7H2,1-2H3
InChIKeyRVHABDZXTJUXHH-UHFFFAOYSA-N
XLogP1.23
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate (CID 14479926) is methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate is COC(=O)Cc1c(C(=O)OC)ccn1CCCl.
What is the InChIKey of methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?
The InChIKey is RVHABDZXTJUXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-16-10(14)7-9-8(11(15)17-2)3-5-13(9)6-4-12/h3,5H,4,6-7H2,1-2H3.
What are the key properties of methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate?
methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate has a molecular weight of 259.69 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloroethyl)-2-(2-methoxy-2-oxoethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 14479926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).