(3E)-3-pyrrol-2-ylidenepropanoic acid

C7H7NO2 — CID 119092027

IUPAC(3E)-3-pyrrol-2-ylidenepropanoic acid
SMILESO=C(O)C/C=C1\C=CC=N1
InChIInChI=1S/C7H7NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-3,5H,4H2,(H,9,10)/b6-3+
InChIKeyNTGKYLIKFQZRLP-ZZXKWVIFSA-N
MW137.14 g/mol
LogP0.99
Rot. Bonds2

About (3E)-3-pyrrol-2-ylidenepropanoic acid

(3E)-3-pyrrol-2-ylidenepropanoic acid (PubChem CID 119092027) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is (3E)-3-pyrrol-2-ylidenepropanoic acid.

Molecular Properties

Compound Name(3E)-3-pyrrol-2-ylidenepropanoic acid
PubChem CID119092027
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name(3E)-3-pyrrol-2-ylidenepropanoic acid
SMILESO=C(O)C/C=C1\C=CC=N1
InChIInChI=1S/C7H7NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-3,5H,4H2,(H,9,10)/b6-3+
InChIKeyNTGKYLIKFQZRLP-ZZXKWVIFSA-N
XLogP0.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-pyrrol-2-ylidenepropanoic acid?
The IUPAC name of (3E)-3-pyrrol-2-ylidenepropanoic acid (CID 119092027) is (3E)-3-pyrrol-2-ylidenepropanoic acid.
What is the SMILES notation for (3E)-3-pyrrol-2-ylidenepropanoic acid?
The canonical SMILES for (3E)-3-pyrrol-2-ylidenepropanoic acid is O=C(O)C/C=C1\C=CC=N1.
What is the InChIKey of (3E)-3-pyrrol-2-ylidenepropanoic acid?
The InChIKey is NTGKYLIKFQZRLP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H7NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-3,5H,4H2,(H,9,10)/b6-3+.
What are the key properties of (3E)-3-pyrrol-2-ylidenepropanoic acid?
(3E)-3-pyrrol-2-ylidenepropanoic acid has a molecular weight of 137.14 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-pyrrol-2-ylidenepropanoic acid is sourced from PubChem (CID 119092027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).