5-methyl-2H-pyrrole-3-carbaldehyde

C6H7NO — CID 165034036

IUPAC5-methyl-2H-pyrrole-3-carbaldehyde
SMILESCC1=NCC(C=O)=C1
InChIInChI=1S/C6H7NO/c1-5-2-6(4-8)3-7-5/h2,4H,3H2,1H3
InChIKeyNCJJLCJSYACICF-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.59
Rot. Bonds1

About 5-methyl-2H-pyrrole-3-carbaldehyde

5-methyl-2H-pyrrole-3-carbaldehyde (PubChem CID 165034036) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 5-methyl-2H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2H-pyrrole-3-carbaldehyde
PubChem CID165034036
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name5-methyl-2H-pyrrole-3-carbaldehyde
SMILESCC1=NCC(C=O)=C1
InChIInChI=1S/C6H7NO/c1-5-2-6(4-8)3-7-5/h2,4H,3H2,1H3
InChIKeyNCJJLCJSYACICF-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
(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
4-methyl-2H-pyrrole-5-carbaldehyde
CID 174451074
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal
CID 142620628
5-methyl-2H-pyrrole-4-carbaldehyde
CID 142620823
(E)-2-methyl-4-methyliminopent-2-enal
CID 148400756

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2H-pyrrole-3-carbaldehyde?
The IUPAC name of 5-methyl-2H-pyrrole-3-carbaldehyde (CID 165034036) is 5-methyl-2H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 5-methyl-2H-pyrrole-3-carbaldehyde?
The canonical SMILES for 5-methyl-2H-pyrrole-3-carbaldehyde is CC1=NCC(C=O)=C1.
What is the InChIKey of 5-methyl-2H-pyrrole-3-carbaldehyde?
The InChIKey is NCJJLCJSYACICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-5-2-6(4-8)3-7-5/h2,4H,3H2,1H3.
What are the key properties of 5-methyl-2H-pyrrole-3-carbaldehyde?
5-methyl-2H-pyrrole-3-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-3-carbaldehyde is sourced from PubChem (CID 165034036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).