methyl 1,2,5-trimethylpyrrole-3-carboxylate

C9H13NO2 — CID 2742167

IUPACmethyl 1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C9H13NO2/c1-6-5-8(9(11)12-4)7(2)10(6)3/h5H,1-4H3
InChIKeyVRUCCWQGKPXNMI-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.43
Rot. Bonds1

About methyl 1,2,5-trimethylpyrrole-3-carboxylate

methyl 1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 2742167) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID2742167
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C9H13NO2/c1-6-5-8(9(11)12-4)7(2)10(6)3/h5H,1-4H3
InChIKeyVRUCCWQGKPXNMI-UHFFFAOYSA-N
XLogP1.43
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 137482
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
(2-Amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2386871
ethyl 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2741222
8-Ethoxy-1,3-dimethyl-2-pentyl-2H-cyclohepta[c]pyrrol-4-one
CID 3149364
8-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 659814
8-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 804120

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 1,2,5-trimethylpyrrole-3-carboxylate (CID 2742167) is methyl 1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1,2,5-trimethylpyrrole-3-carboxylate is COC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of methyl 1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is VRUCCWQGKPXNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-5-8(9(11)12-4)7(2)10(6)3/h5H,1-4H3.
What are the key properties of methyl 1,2,5-trimethylpyrrole-3-carboxylate?
methyl 1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2742167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).