methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate

C7H8ClNO2 — CID 164714292

IUPACmethyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate
SMILES[2H]C([2H])([2H])n1ccc(Cl)c1C(=O)OC
InChIInChI=1S/C7H8ClNO2/c1-9-4-3-5(8)6(9)7(10)11-2/h3-4H,1-2H3/i1D3
InChIKeyBMFZEADLZBHSHT-FIBGUPNXSA-N
MW176.62 g/mol
LogP1.47
Rot. Bonds2

About methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate

methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate (PubChem CID 164714292) has the molecular formula C7H8ClNO2 and a molecular weight of 176.62 g/mol. Its IUPAC name is methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate
PubChem CID164714292
Molecular FormulaC7H8ClNO2
Molecular Weight176.62 g/mol
Exact Mass176.04
IUPAC Namemethyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate
SMILES[2H]C([2H])([2H])n1ccc(Cl)c1C(=O)OC
InChIInChI=1S/C7H8ClNO2/c1-9-4-3-5(8)6(9)7(10)11-2/h3-4H,1-2H3/i1D3
InChIKeyBMFZEADLZBHSHT-FIBGUPNXSA-N
XLogP1.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate
CID 134285297
methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate
CID 172851320
methyl 3-(3-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117222996
methyl 1-methyl-3-nitropyrrole-2-carboxylate
CID 133061366
tetramethyl 1-(2-chlorophenyl)pyrrole-2,3,4,5-tetracarboxylate
CID 44632136
methyl 1,2-dimethylpyrrole-3-carboxylate
CID 91667853
methyl 2-chloro-4-deuteriobenzoate
CID 175401511
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 3,6-dichloro-1-oxidopyridin-1-ium-2-carboxylate
CID 86757459
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
5-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;formamide;methyl 1-amino-3-chloropyrrole-2-carboxylate
CID 157107930
methyl 1-amino-3-phenylpyrrole-2-carboxylate
CID 90386150

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate (CID 164714292) is methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate is [2H]C([2H])([2H])n1ccc(Cl)c1C(=O)OC.
What is the InChIKey of methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate?
The InChIKey is BMFZEADLZBHSHT-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-9-4-3-5(8)6(9)7(10)11-2/h3-4H,1-2H3/i1D3.
What are the key properties of methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate?
methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate has a molecular weight of 176.62 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 164714292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).