4-pyrrol-3-ylidenebutanoic acid

C8H9NO2 — CID 165357906

IUPAC4-pyrrol-3-ylidenebutanoic acid
SMILESO=C(O)CCC=C1C=CN=C1
InChIInChI=1S/C8H9NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h2,4-6H,1,3H2,(H,10,11)
InChIKeyJWOQFLBKVUTZQN-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.38
Rot. Bonds3

About 4-pyrrol-3-ylidenebutanoic acid

4-pyrrol-3-ylidenebutanoic acid (PubChem CID 165357906) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-pyrrol-3-ylidenebutanoic acid.

Molecular Properties

Compound Name4-pyrrol-3-ylidenebutanoic acid
PubChem CID165357906
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4-pyrrol-3-ylidenebutanoic acid
SMILESO=C(O)CCC=C1C=CN=C1
InChIInChI=1S/C8H9NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h2,4-6H,1,3H2,(H,10,11)
InChIKeyJWOQFLBKVUTZQN-UHFFFAOYSA-N
XLogP1.38
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-3-ylidenebutanoic acid?
The IUPAC name of 4-pyrrol-3-ylidenebutanoic acid (CID 165357906) is 4-pyrrol-3-ylidenebutanoic acid.
What is the SMILES notation for 4-pyrrol-3-ylidenebutanoic acid?
The canonical SMILES for 4-pyrrol-3-ylidenebutanoic acid is O=C(O)CCC=C1C=CN=C1.
What is the InChIKey of 4-pyrrol-3-ylidenebutanoic acid?
The InChIKey is JWOQFLBKVUTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h2,4-6H,1,3H2,(H,10,11).
What are the key properties of 4-pyrrol-3-ylidenebutanoic acid?
4-pyrrol-3-ylidenebutanoic acid has a molecular weight of 151.16 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-3-ylidenebutanoic acid is sourced from PubChem (CID 165357906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).