ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate

C9H13NO2 — CID 4615304

IUPACethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1C
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)8-7(3)6(2)5-10-8/h5,10H,4H2,1-3H3
InChIKeyXUIPYRXOVPTMHC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.81
Rot. Bonds2

About ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate

ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4615304) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4615304
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1C
InChIInChI=1S/C9H13NO2/c1-4-12-9(11)8-7(3)6(2)5-10-8/h5,10H,4H2,1-3H3
InChIKeyXUIPYRXOVPTMHC-UHFFFAOYSA-N
XLogP1.81
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 4615304) is ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XUIPYRXOVPTMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-12-9(11)8-7(3)6(2)5-10-8/h5,10H,4H2,1-3H3.
What are the key properties of ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4615304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).