3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde

C8H11NO — CID 698829

IUPAC3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)c(C)c1C
InChIInChI=1S/C8H11NO/c1-5-6(2)8(4-10)9-7(5)3/h4,9H,1-3H3
InChIKeyVWZDHGLXYWXXKF-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.75
Rot. Bonds1

About 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde

3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 698829) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde
PubChem CID698829
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde
SMILESCc1[nH]c(C=O)c(C)c1C
InChIInChI=1S/C8H11NO/c1-5-6(2)8(4-10)9-7(5)3/h4,9H,1-3H3
InChIKeyVWZDHGLXYWXXKF-UHFFFAOYSA-N
XLogP1.75
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-2,4,5-trimethylpyrrole
CID 29375
Pyrrole, 2,4-diacetyl-3,5-dimethyl-
CID 200285
5-Methyl-2-formylpyrrole
CID 14508
1-(5-ethyl-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 653478
3,4-Dimethyl-2,5-pyrroledicarboxaldehyde
CID 3599076
3,4-dimethyl-1H-pyrrole-2-carboxaldehyde
CID 579626
5-Phenyl-1H-pyrrole-2-carbaldehyde
CID 598782
2,5-dimethyl-1H-pyrrole-3,4-dicarbaldehyde
CID 4328171
1-(4-Ethyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
CID 15162
4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carboxaldehyde
CID 138703
3,5-Dimethyl-1H-pyrrole-2-carbaldehyde
CID 270465
2,5-Dimethyl-3,4-diacetylpyrrole
CID 750354

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde (CID 698829) is 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde is Cc1[nH]c(C=O)c(C)c1C.
What is the InChIKey of 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is VWZDHGLXYWXXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-6(2)8(4-10)9-7(5)3/h4,9H,1-3H3.
What are the key properties of 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde?
3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 137.18 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 698829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).