2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde

C9H14NO2- — CID 5063956

IUPAC2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde
SMILESCC1(C)C=C(C=O)C(C)(C)N1[O-]
InChIInChI=1S/C9H14NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5-6H,1-4H3/q-1
InChIKeyYMRSQDYBEFJSTQ-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.48
Rot. Bonds1

About 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde

2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde (PubChem CID 5063956) has the molecular formula C9H14NO2- and a molecular weight of 168.22 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde
PubChem CID5063956
Molecular FormulaC9H14NO2-
Molecular Weight168.22 g/mol
Exact Mass168.10
IUPAC Name2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde
SMILESCC1(C)C=C(C=O)C(C)(C)N1[O-]
InChIInChI=1S/C9H14NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5-6H,1-4H3/q-1
InChIKeyYMRSQDYBEFJSTQ-UHFFFAOYSA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde?
The IUPAC name of 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde (CID 5063956) is 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde.
What is the SMILES notation for 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde?
The canonical SMILES for 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde is CC1(C)C=C(C=O)C(C)(C)N1[O-].
What is the InChIKey of 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde?
The InChIKey is YMRSQDYBEFJSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO2/c1-8(2)5-7(6-11)9(3,4)10(8)12/h5-6H,1-4H3/q-1.
What are the key properties of 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde?
2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde has a molecular weight of 168.22 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carbaldehyde is sourced from PubChem (CID 5063956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).