2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde

C12H15ClN2O2 — CID 12861972

IUPAC2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde
SMILESCn1c(Cl)c(C=O)c(C=O)c1N1CCCCC1
InChIInChI=1S/C12H15ClN2O2/c1-14-11(13)9(7-16)10(8-17)12(14)15-5-3-2-4-6-15/h7-8H,2-6H2,1H3
InChIKeyXDFXXVSZSSUTAI-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.29
Rot. Bonds3

About 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde

2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde (PubChem CID 12861972) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde.

Molecular Properties

Compound Name2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde
PubChem CID12861972
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde
SMILESCn1c(Cl)c(C=O)c(C=O)c1N1CCCCC1
InChIInChI=1S/C12H15ClN2O2/c1-14-11(13)9(7-16)10(8-17)12(14)15-5-3-2-4-6-15/h7-8H,2-6H2,1H3
InChIKeyXDFXXVSZSSUTAI-UHFFFAOYSA-N
XLogP2.29
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.29
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

1,3-dimethyl-2,4-dioxo-6-piperidin-1-ylpyrimidine-5-carbaldehyde
CID 10377474
3-methyl-2-pyrrolidin-1-ylimidazole-4-carbaldehyde
CID 82375841
4-chloro-2-methyl-6-pyrrolidin-1-ylpyrimidine-5-carbaldehyde
CID 80732052
6-chloro-4-piperidin-1-ylpyridine-3-carbaldehyde
CID 115034801
2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde
CID 83878940
5-(4,4-dimethylazepan-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 65281403
6-chloro-1-methyl-8-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidine-9-carbaldehyde
CID 96602250
2-(azepan-1-yl)pyrimidine-5-carbaldehyde
CID 62756388
6,7-dimethyl-2-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbaldehyde
CID 88588334
2-pyrrolidin-1-ylnaphthalene-1-carbaldehyde
CID 54490248
5-piperidin-1-ylselenophene-2-carbaldehyde
CID 140718533
4-piperidin-1-ylcyclohexa-1,3-diene-1-carbaldehyde
CID 123528540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde?
The IUPAC name of 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde (CID 12861972) is 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde.
What is the SMILES notation for 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde?
The canonical SMILES for 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde is Cn1c(Cl)c(C=O)c(C=O)c1N1CCCCC1.
What is the InChIKey of 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde?
The InChIKey is XDFXXVSZSSUTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-14-11(13)9(7-16)10(8-17)12(14)15-5-3-2-4-6-15/h7-8H,2-6H2,1H3.
What are the key properties of 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde?
2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde has a molecular weight of 254.72 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-5-piperidin-1-ylpyrrole-3,4-dicarbaldehyde is sourced from PubChem (CID 12861972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).