3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid

C9H13NO3 — CID 67319256

IUPAC3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]ccc1CCCCO
InChIInChI=1S/C9H13NO3/c11-6-2-1-3-7-4-5-10-8(7)9(12)13/h4-5,10-11H,1-3,6H2,(H,12,13)
InChIKeyDXQBIXYHCUVSAX-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.03
Rot. Bonds5

About 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid

3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 67319256) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid
PubChem CID67319256
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]ccc1CCCCO
InChIInChI=1S/C9H13NO3/c11-6-2-1-3-7-4-5-10-8(7)9(12)13/h4-5,10-11H,1-3,6H2,(H,12,13)
InChIKeyDXQBIXYHCUVSAX-UHFFFAOYSA-N
XLogP1.03
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-1H-pyrrole-2-carboxylic acid
CID 131291188
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
acetic acid;copper;3-pentyl-1H-pyrrol-2-ol
CID 171476601
2-amino-3-(3-hydroxypropyl)benzoic acid
CID 121470801
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
2-(6-hydroxyhexyl)cycloprop-2-en-1-one
CID 10975707
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
1-[2-(4-hydroxybutyl)phenyl]ethanone
CID 14995224
2-(2-benzoyl-1H-pyrrol-3-yl)acetic acid
CID 14611896

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid (CID 67319256) is 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]ccc1CCCCO.
What is the InChIKey of 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is DXQBIXYHCUVSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c11-6-2-1-3-7-4-5-10-8(7)9(12)13/h4-5,10-11H,1-3,6H2,(H,12,13).
What are the key properties of 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid?
3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67319256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).