5-methyl-2H-pyrrole-4-carbaldehyde

C6H7NO — CID 142620823

IUPAC5-methyl-2H-pyrrole-4-carbaldehyde
SMILESCC1=NCC=C1C=O
InChIInChI=1S/C6H7NO/c1-5-6(4-8)2-3-7-5/h2,4H,3H2,1H3
InChIKeyXQJOQUUCMGQMIJ-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.59
Rot. Bonds1

About 5-methyl-2H-pyrrole-4-carbaldehyde

5-methyl-2H-pyrrole-4-carbaldehyde (PubChem CID 142620823) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 5-methyl-2H-pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2H-pyrrole-4-carbaldehyde
PubChem CID142620823
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name5-methyl-2H-pyrrole-4-carbaldehyde
SMILESCC1=NCC=C1C=O
InChIInChI=1S/C6H7NO/c1-5-6(4-8)2-3-7-5/h2,4H,3H2,1H3
InChIKeyXQJOQUUCMGQMIJ-UHFFFAOYSA-N
XLogP0.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde
CID 157200436
6-Propa-1,2-dienyl-2,3-dihydropyridine-5-carbaldehyde
CID 89268689
(E)-2-ethyl-4-methyliminopent-2-enal
CID 123712641
3-methyl-2H-pyrrole-5-carbaldehyde
CID 125281156
(E)-2-(N-ethyl-C-methylcarbonimidoyl)pent-2-enal
CID 134504091
5-ethenyl-4-methyl-2H-pyrrole-3-carbaldehyde
CID 156139762
5-methyl-2H-pyrrole-3-carbaldehyde
CID 165034036
4-methyl-2H-pyrrole-5-carbaldehyde
CID 174451074
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal
CID 142620628
(2E)-2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienal
CID 142620650
(E)-2-methyl-4-methyliminopent-2-enal
CID 148400756
3,5-dimethyl-2H-pyrrole-4-carbaldehyde
CID 157949456

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2H-pyrrole-4-carbaldehyde?
The IUPAC name of 5-methyl-2H-pyrrole-4-carbaldehyde (CID 142620823) is 5-methyl-2H-pyrrole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-2H-pyrrole-4-carbaldehyde?
The canonical SMILES for 5-methyl-2H-pyrrole-4-carbaldehyde is CC1=NCC=C1C=O.
What is the InChIKey of 5-methyl-2H-pyrrole-4-carbaldehyde?
The InChIKey is XQJOQUUCMGQMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-5-6(4-8)2-3-7-5/h2,4H,3H2,1H3.
What are the key properties of 5-methyl-2H-pyrrole-4-carbaldehyde?
5-methyl-2H-pyrrole-4-carbaldehyde has a molecular weight of 109.13 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2H-pyrrole-4-carbaldehyde is sourced from PubChem (CID 142620823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).