1-methoxycarbonylpyrrole-2-carboxylic acid

C7H7NO4 — CID 141431504

IUPAC1-methoxycarbonylpyrrole-2-carboxylic acid
SMILESCOC(=O)n1cccc1C(=O)O
InChIInChI=1S/C7H7NO4/c1-12-7(11)8-4-2-3-5(8)6(9)10/h2-4H,1H3,(H,9,10)
InChIKeyGBRIMNYOYWKESP-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.80
Rot. Bonds1

About 1-methoxycarbonylpyrrole-2-carboxylic acid

1-methoxycarbonylpyrrole-2-carboxylic acid (PubChem CID 141431504) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1-methoxycarbonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonylpyrrole-2-carboxylic acid
PubChem CID141431504
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name1-methoxycarbonylpyrrole-2-carboxylic acid
SMILESCOC(=O)n1cccc1C(=O)O
InChIInChI=1S/C7H7NO4/c1-12-7(11)8-4-2-3-5(8)6(9)10/h2-4H,1H3,(H,9,10)
InChIKeyGBRIMNYOYWKESP-UHFFFAOYSA-N
XLogP0.80
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonylpyrrole-2-carboxylic acid (CID 141431504) is 1-methoxycarbonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonylpyrrole-2-carboxylic acid is COC(=O)n1cccc1C(=O)O.
What is the InChIKey of 1-methoxycarbonylpyrrole-2-carboxylic acid?
The InChIKey is GBRIMNYOYWKESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-12-7(11)8-4-2-3-5(8)6(9)10/h2-4H,1H3,(H,9,10).
What are the key properties of 1-methoxycarbonylpyrrole-2-carboxylic acid?
1-methoxycarbonylpyrrole-2-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 141431504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).