2-(4-formyl-1H-pyrrol-2-yl)acetic acid

C7H7NO3 — CID 82417005

IUPAC2-(4-formyl-1H-pyrrol-2-yl)acetic acid
SMILESO=Cc1c[nH]c(CC(=O)O)c1
InChIInChI=1S/C7H7NO3/c9-4-5-1-6(8-3-5)2-7(10)11/h1,3-4,8H,2H2,(H,10,11)
InChIKeyGAJBGTXVCQPFHW-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.45
Rot. Bonds3

About 2-(4-formyl-1H-pyrrol-2-yl)acetic acid

2-(4-formyl-1H-pyrrol-2-yl)acetic acid (PubChem CID 82417005) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 2-(4-formyl-1H-pyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-formyl-1H-pyrrol-2-yl)acetic acid
PubChem CID82417005
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name2-(4-formyl-1H-pyrrol-2-yl)acetic acid
SMILESO=Cc1c[nH]c(CC(=O)O)c1
InChIInChI=1S/C7H7NO3/c9-4-5-1-6(8-3-5)2-7(10)11/h1,3-4,8H,2H2,(H,10,11)
InChIKeyGAJBGTXVCQPFHW-UHFFFAOYSA-N
XLogP0.45
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-1H-pyrrol-2-yl)acetic acid?
The IUPAC name of 2-(4-formyl-1H-pyrrol-2-yl)acetic acid (CID 82417005) is 2-(4-formyl-1H-pyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-formyl-1H-pyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(4-formyl-1H-pyrrol-2-yl)acetic acid is O=Cc1c[nH]c(CC(=O)O)c1.
What is the InChIKey of 2-(4-formyl-1H-pyrrol-2-yl)acetic acid?
The InChIKey is GAJBGTXVCQPFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c9-4-5-1-6(8-3-5)2-7(10)11/h1,3-4,8H,2H2,(H,10,11).
What are the key properties of 2-(4-formyl-1H-pyrrol-2-yl)acetic acid?
2-(4-formyl-1H-pyrrol-2-yl)acetic acid has a molecular weight of 153.14 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-1H-pyrrol-2-yl)acetic acid is sourced from PubChem (CID 82417005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).