2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid

C6H7NO4 — CID 57196236

IUPAC2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1C(O)O
InChIInChI=1S/C6H7NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,6-7,10-11H,(H,8,9)
InChIKeyVQBHIUICJSWDRJ-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.30
Rot. Bonds2

About 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid

2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 57196236) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid
PubChem CID57196236
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1C(O)O
InChIInChI=1S/C6H7NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,6-7,10-11H,(H,8,9)
InChIKeyVQBHIUICJSWDRJ-UHFFFAOYSA-N
XLogP-0.30
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-oxo-3-phenyl-1H-pyridine-4-carboxylic acid
CID 46314978
3-tert-butyl-2-oxo-1H-pyridine-4-carboxylic acid
CID 82400523
3-cyano-2-oxo-1H-pyridine-4-carboxylic acid
CID 82415014
2-(1,2-dihydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19021133
2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid
CID 84756212
2-oxo-3-(2,3,4,5,6-pentachlorophenyl)-1H-pyridine-4-carboxylic acid
CID 133092135
2-(2-chlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 82392303
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
1H-indole-7-carboxylic acid;hydrochloride
CID 67635723
4-oxo-1,5-dihydropyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 53412873
4-chloro-7-[(1R)-1-hydroxyethyl]-1H-indole-5-carboxylic acid
CID 90240146

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid (CID 57196236) is 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid is O=C(O)c1cc[nH]c1C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is VQBHIUICJSWDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,6-7,10-11H,(H,8,9).
What are the key properties of 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid?
2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 157.12 g/mol, XLogP of -0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 57196236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).