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

C6H6NO2- — CID 22645887

IUPAC5-methyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(C(=O)[O-])[nH]1
InChIInChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)/p-1
InChIKeyUFYABCWJPZTWHA-UHFFFAOYSA-M
MW124.12 g/mol
LogP-0.31
Rot. Bonds1

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

5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 22645887) has the molecular formula C6H6NO2- and a molecular weight of 124.12 g/mol. Its IUPAC name is 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name5-methyl-1H-pyrrole-2-carboxylate
PubChem CID22645887
Molecular FormulaC6H6NO2-
Molecular Weight124.12 g/mol
Exact Mass124.04
IUPAC Name5-methyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(C(=O)[O-])[nH]1
InChIInChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)/p-1
InChIKeyUFYABCWJPZTWHA-UHFFFAOYSA-M
XLogP-0.31
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.12
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 5-methyl-1H-pyrrole-2-carboxylate (CID 22645887) is 5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 5-methyl-1H-pyrrole-2-carboxylate is Cc1ccc(C(=O)[O-])[nH]1.
What is the InChIKey of 5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is UFYABCWJPZTWHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)/p-1.
What are the key properties of 5-methyl-1H-pyrrole-2-carboxylate?
5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 124.12 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22645887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).