3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde

C9H13N3O — CID 82375841

IUPAC3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1N1CCCC1
InChIInChI=1S/C9H13N3O/c1-11-8(7-13)6-10-9(11)12-4-2-3-5-12/h6-7H,2-5H2,1H3
InChIKeySCRXPBSVLWODIC-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.83
Rot. Bonds2

About 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde

3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde (PubChem CID 82375841) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde
PubChem CID82375841
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1N1CCCC1
InChIInChI=1S/C9H13N3O/c1-11-8(7-13)6-10-9(11)12-4-2-3-5-12/h6-7H,2-5H2,1H3
InChIKeySCRXPBSVLWODIC-UHFFFAOYSA-N
XLogP0.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-2-yl]piperidine
CID 172645380
2-(1-fluoroethyl)-3-methylimidazole-4-carbaldehyde
CID 84763698
5-piperidin-1-ylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 83893655
2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde
CID 12861972
5-piperidin-1-yl-1,3-thiazole-2-carbaldehyde
CID 130026564
6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde
CID 26967189
7-piperidin-1-ylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 83893652
2-(azepan-1-yl)pyrimidine-5-carbaldehyde
CID 62756388
4-methyl-6-pyrrolidin-1-ylpyridine-3-carbaldehyde
CID 102545487
5-bromo-1-ethyl-2-pyrrolidin-1-ylimidazole
CID 117190585
5-methyl-1-prop-2-enyl-2-pyrrolidin-1-ylimidazole
CID 21495232
1-methyl-2-pyrrolidin-1-ylimidazole-4-carboxylic acid
CID 117189298

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde?
The IUPAC name of 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde (CID 82375841) is 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde is Cn1c(C=O)cnc1N1CCCC1.
What is the InChIKey of 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde?
The InChIKey is SCRXPBSVLWODIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-11-8(7-13)6-10-9(11)12-4-2-3-5-12/h6-7H,2-5H2,1H3.
What are the key properties of 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde?
3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde has a molecular weight of 179.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde is sourced from PubChem (CID 82375841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).