1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde

C13H19NO — CID 880072

IUPAC1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1C1CCCCC1
InChIInChI=1S/C13H19NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3
InChIKeyHRRUKGPVBSKOJH-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.42
Rot. Bonds2

About 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde

1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 880072) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID880072
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1C1CCCCC1
InChIInChI=1S/C13H19NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3
InChIKeyHRRUKGPVBSKOJH-UHFFFAOYSA-N
XLogP3.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde (CID 880072) is 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is HRRUKGPVBSKOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde?
1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 205.30 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 880072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).