1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde

C12H17NO3 — CID 61024491

IUPAC1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CC1COCCO1
InChIInChI=1S/C12H17NO3/c1-9-5-11(7-14)10(2)13(9)6-12-8-15-3-4-16-12/h5,7,12H,3-4,6,8H2,1-2H3
InChIKeyAOUAICQVZPGGCL-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.33
Rot. Bonds3

About 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 61024491) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID61024491
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CC1COCCO1
InChIInChI=1S/C12H17NO3/c1-9-5-11(7-14)10(2)13(9)6-12-8-15-3-4-16-12/h5,7,12H,3-4,6,8H2,1-2H3
InChIKeyAOUAICQVZPGGCL-UHFFFAOYSA-N
XLogP1.33
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.33
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 62233193
2,5-dimethyl-1-[(2-methylcyclopentyl)methyl]pyrrole-3-carbaldehyde
CID 107418791
2,5-dimethyl-1-(thiolan-2-ylmethyl)pyrrole-3-carbaldehyde
CID 80585438
1-(1,4-dioxan-2-ylmethyl)pyrrole-2-carbaldehyde
CID 61023599
1-[(3-methoxyoxolan-3-yl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 104761901
2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole
CID 115553084
1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 55080860
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]cyclopropanecarboxamide
CID 9234360
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde
CID 137029125
7-(1,4-dioxan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54907990
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 61024491) is 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is AOUAICQVZPGGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-5-11(7-14)10(2)13(9)6-12-8-15-3-4-16-12/h5,7,12H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 223.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 61024491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).