4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate

C7H9NO2 — CID 90658053

IUPAC4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate
SMILESC=CC1=CC(C(=O)[O-])[NH2+]C1
InChIInChI=1S/C7H9NO2/c1-2-5-3-6(7(9)10)8-4-5/h2-3,6,8H,1,4H2,(H,9,10)
InChIKeyNWTNTOJHVFLUPZ-UHFFFAOYSA-N
MW139.15 g/mol
LogP-2.21
Rot. Bonds2

About 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate

4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate (PubChem CID 90658053) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Name4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate
PubChem CID90658053
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate
SMILESC=CC1=CC(C(=O)[O-])[NH2+]C1
InChIInChI=1S/C7H9NO2/c1-2-5-3-6(7(9)10)8-4-5/h2-3,6,8H,1,4H2,(H,9,10)
InChIKeyNWTNTOJHVFLUPZ-UHFFFAOYSA-N
XLogP-2.21
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The IUPAC name of 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate (CID 90658053) is 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate.
What is the SMILES notation for 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The canonical SMILES for 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate is C=CC1=CC(C(=O)[O-])[NH2+]C1.
What is the InChIKey of 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
The InChIKey is NWTNTOJHVFLUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-5-3-6(7(9)10)8-4-5/h2-3,6,8H,1,4H2,(H,9,10).
What are the key properties of 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate?
4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate has a molecular weight of 139.15 g/mol, XLogP of -2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 90658053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).