methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate

C9H11NO3 — CID 53958831

IUPACmethyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCOC1=CNC(=C1C=C)C(=O)OC
InChIInChI=1S/C9H11NO3/c1-4-6-7(12-2)5-10-8(6)9(11)13-3/h4-5,10H,1H2,2-3H3
InChIKeyJJNGUOJUQFGGMI-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.60
Rot. Bonds4

About methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate

methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate (PubChem CID 53958831) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate
PubChem CID53958831
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCOC1=CNC(=C1C=C)C(=O)OC
InChIInChI=1S/C9H11NO3/c1-4-6-7(12-2)5-10-8(6)9(11)13-3/h4-5,10H,1H2,2-3H3
InChIKeyJJNGUOJUQFGGMI-UHFFFAOYSA-N
XLogP1.60
TPSA51.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity205

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate (CID 53958831) is methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate is COC1=CNC(=C1C=C)C(=O)OC.
What is the InChIKey of methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate?
The InChIKey is JJNGUOJUQFGGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-4-6-7(12-2)5-10-8(6)9(11)13-3/h4-5,10H,1H2,2-3H3.
What are the key properties of methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate?
methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenyl-4-methoxy-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53958831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).