2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde

C6H7NO3 — CID 13250058

IUPAC2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde
SMILESCC1=CC(O)N(C=O)C1=O
InChIInChI=1S/C6H7NO3/c1-4-2-5(9)7(3-8)6(4)10/h2-3,5,9H,1H3
InChIKeyUSERHKHHESWHNR-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.75
Rot. Bonds1

About 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde

2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde (PubChem CID 13250058) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde
PubChem CID13250058
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde
SMILESCC1=CC(O)N(C=O)C1=O
InChIInChI=1S/C6H7NO3/c1-4-2-5(9)7(3-8)6(4)10/h2-3,5,9H,1H3
InChIKeyUSERHKHHESWHNR-UHFFFAOYSA-N
XLogP-0.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-2-hydroxy-2H-pyrrol-5-one
CID 10898807
2-hydroxy-1,3,4-trimethyl-2H-pyrrol-5-one
CID 138965474
2-hydroxy-4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
CID 118342014
2-hydroxy-1-methyl-4-(trifluoromethyl)-2H-pyrrol-5-one
CID 135170594
1-(Hydroxymethyl)-3-methyl-1H-pyrrole-2,5-dione
CID 307256
2-hydroxy-1-methyl-2H-pyrrol-5-one
CID 12119960
2-hydroxy-4-methyl-1-prop-2-enyl-2H-pyrrol-5-one
CID 10942654
1-(2-Hydroxyethyl)-3-methyl-1H-pyrrole-2,5-dione
CID 17962376
1-(3-Hydroxypropyl)-3-methylpyrrole-2,5-dione
CID 61206770
1-ethyl-2-hydroxy-2H-pyrrol-5-one
CID 68342716
2-hydroxy-1-(methoxymethyl)-4-methyl-2H-pyrrol-5-one
CID 90374988
2-hydroxy-4-methyl-1-prop-2-ynyl-2H-pyrrol-5-one
CID 90385914

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde?
The IUPAC name of 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde (CID 13250058) is 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde.
What is the SMILES notation for 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde?
The canonical SMILES for 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde is CC1=CC(O)N(C=O)C1=O.
What is the InChIKey of 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde?
The InChIKey is USERHKHHESWHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-4-2-5(9)7(3-8)6(4)10/h2-3,5,9H,1H3.
What are the key properties of 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde?
2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde has a molecular weight of 141.13 g/mol, XLogP of -0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-oxo-2H-pyrrole-1-carbaldehyde is sourced from PubChem (CID 13250058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).