methyl 2,5-dihydro-1H-pyrrole-2-carboxylate

C6H9NO2 — CID 549260

IUPACmethyl 2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-3,5,7H,4H2,1H3
InChIKeyCOLQEKJVIARUEA-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.31
Rot. Bonds1

About methyl 2,5-dihydro-1H-pyrrole-2-carboxylate

methyl 2,5-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 549260) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl 2,5-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dihydro-1H-pyrrole-2-carboxylate
PubChem CID549260
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl 2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C=CCN1
InChIInChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-3,5,7H,4H2,1H3
InChIKeyCOLQEKJVIARUEA-UHFFFAOYSA-N
XLogP-0.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 2,5-dihydro-1H-pyrrole-2-carboxylate (CID 549260) is methyl 2,5-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 2,5-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 2,5-dihydro-1H-pyrrole-2-carboxylate is COC(=O)C1C=CCN1.
What is the InChIKey of methyl 2,5-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is COLQEKJVIARUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-9-6(8)5-3-2-4-7-5/h2-3,5,7H,4H2,1H3.
What are the key properties of methyl 2,5-dihydro-1H-pyrrole-2-carboxylate?
methyl 2,5-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 127.14 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 549260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).