methyl 2,5-dichloro-1H-pyrrole-3-carboxylate

C6H5Cl2NO2 — CID 86688706

IUPACmethyl 2,5-dichloro-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(Cl)[nH]c1Cl
InChIInChI=1S/C6H5Cl2NO2/c1-11-6(10)3-2-4(7)9-5(3)8/h2,9H,1H3
InChIKeyORPUXAQEUNYRMT-UHFFFAOYSA-N
MW194.02 g/mol
LogP2.11
Rot. Bonds1

About methyl 2,5-dichloro-1H-pyrrole-3-carboxylate

methyl 2,5-dichloro-1H-pyrrole-3-carboxylate (PubChem CID 86688706) has the molecular formula C6H5Cl2NO2 and a molecular weight of 194.02 g/mol. Its IUPAC name is methyl 2,5-dichloro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-1H-pyrrole-3-carboxylate
PubChem CID86688706
Molecular FormulaC6H5Cl2NO2
Molecular Weight194.02 g/mol
Exact Mass192.97
IUPAC Namemethyl 2,5-dichloro-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(Cl)[nH]c1Cl
InChIInChI=1S/C6H5Cl2NO2/c1-11-6(10)3-2-4(7)9-5(3)8/h2,9H,1H3
InChIKeyORPUXAQEUNYRMT-UHFFFAOYSA-N
XLogP2.11
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.02
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-chloro-5-(2-methylphenyl)-1H-pyrrole-3-carboxylate
CID 66924907
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 5-chloro-3-ethyl-1H-pyrrole-2-carboxylate
CID 91196285
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 2-chloro-1H-indole-5-carboxylate
CID 139461467
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dichloro-1H-pyrrole-3-carboxylate (CID 86688706) is methyl 2,5-dichloro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dichloro-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dichloro-1H-pyrrole-3-carboxylate is COC(=O)c1cc(Cl)[nH]c1Cl.
What is the InChIKey of methyl 2,5-dichloro-1H-pyrrole-3-carboxylate?
The InChIKey is ORPUXAQEUNYRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO2/c1-11-6(10)3-2-4(7)9-5(3)8/h2,9H,1H3.
What are the key properties of methyl 2,5-dichloro-1H-pyrrole-3-carboxylate?
methyl 2,5-dichloro-1H-pyrrole-3-carboxylate has a molecular weight of 194.02 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86688706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).