3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane

C13H26N2O3 — CID 144727558

IUPAC3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane
SMILESCC(C)C.CC1(O)C=CC(=O)N1CCC=O.CN
InChIInChI=1S/C8H11NO3.C4H10.CH5N/c1-8(12)4-3-7(11)9(8)5-2-6-10;1-4(2)3;1-2/h3-4,6,12H,2,5H2,1H3;4H,1-3H3;2H2,1H3
InChIKeyOFTWLRRWDMRQTK-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.92
Rot. Bonds3

About 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane

3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane (PubChem CID 144727558) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane.

Molecular Properties

Compound Name3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane
PubChem CID144727558
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane
SMILESCC(C)C.CC1(O)C=CC(=O)N1CCC=O.CN
InChIInChI=1S/C8H11NO3.C4H10.CH5N/c1-8(12)4-3-7(11)9(8)5-2-6-10;1-4(2)3;1-2/h3-4,6,12H,2,5H2,1H3;4H,1-3H3;2H2,1H3
InChIKeyOFTWLRRWDMRQTK-UHFFFAOYSA-N
XLogP0.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal
CID 144727559

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane?
The IUPAC name of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane (CID 144727558) is 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane.
What is the SMILES notation for 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane?
The canonical SMILES for 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane is CC(C)C.CC1(O)C=CC(=O)N1CCC=O.CN.
What is the InChIKey of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane?
The InChIKey is OFTWLRRWDMRQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.C4H10.CH5N/c1-8(12)4-3-7(11)9(8)5-2-6-10;1-4(2)3;1-2/h3-4,6,12H,2,5H2,1H3;4H,1-3H3;2H2,1H3.
What are the key properties of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane?
3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane has a molecular weight of 258.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane is sourced from PubChem (CID 144727558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).