3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid

C10H11NO5 — CID 23446394

IUPAC3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESC=CCOC(=O)c1c[nH]c(C(=O)O)c1OC
InChIInChI=1S/C10H11NO5/c1-3-4-16-10(14)6-5-11-7(9(12)13)8(6)15-2/h3,5,11H,1,4H2,2H3,(H,12,13)
InChIKeyOCPOZWOBKAWZLE-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.06
Rot. Bonds5

About 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid

3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 23446394) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid
PubChem CID23446394
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESC=CCOC(=O)c1c[nH]c(C(=O)O)c1OC
InChIInChI=1S/C10H11NO5/c1-3-4-16-10(14)6-5-11-7(9(12)13)8(6)15-2/h3,5,11H,1,4H2,2H3,(H,12,13)
InChIKeyOCPOZWOBKAWZLE-UHFFFAOYSA-N
XLogP1.06
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid (CID 23446394) is 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid is C=CCOC(=O)c1c[nH]c(C(=O)O)c1OC.
What is the InChIKey of 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OCPOZWOBKAWZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-3-4-16-10(14)6-5-11-7(9(12)13)8(6)15-2/h3,5,11H,1,4H2,2H3,(H,12,13).
What are the key properties of 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid?
3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-prop-2-enoxycarbonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 23446394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).