ethyl 2,4-dimethylpyrrole-1-carboxylate

C9H13NO2 — CID 131861275

IUPACethyl 2,4-dimethylpyrrole-1-carboxylate
SMILESCCOC(=O)n1cc(C)cc1C
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)10-6-7(2)5-8(10)3/h5-6H,4H2,1-3H3
InChIKeyHMVUUFYVKICEIT-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.11
Rot. Bonds1

About ethyl 2,4-dimethylpyrrole-1-carboxylate

ethyl 2,4-dimethylpyrrole-1-carboxylate (PubChem CID 131861275) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 2,4-dimethylpyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethylpyrrole-1-carboxylate
PubChem CID131861275
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 2,4-dimethylpyrrole-1-carboxylate
SMILESCCOC(=O)n1cc(C)cc1C
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)10-6-7(2)5-8(10)3/h5-6H,4H2,1-3H3
InChIKeyHMVUUFYVKICEIT-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethylpyrrole-1-carboxylate?
The IUPAC name of ethyl 2,4-dimethylpyrrole-1-carboxylate (CID 131861275) is ethyl 2,4-dimethylpyrrole-1-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethylpyrrole-1-carboxylate?
The canonical SMILES for ethyl 2,4-dimethylpyrrole-1-carboxylate is CCOC(=O)n1cc(C)cc1C.
What is the InChIKey of ethyl 2,4-dimethylpyrrole-1-carboxylate?
The InChIKey is HMVUUFYVKICEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-12-9(11)10-6-7(2)5-8(10)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2,4-dimethylpyrrole-1-carboxylate?
ethyl 2,4-dimethylpyrrole-1-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethylpyrrole-1-carboxylate is sourced from PubChem (CID 131861275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).