2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde

C11H17NO — CID 118018419

IUPAC2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde
SMILESCC1NC2(C)CCCC2C=C1C=O
InChIInChI=1S/C11H17NO/c1-8-9(7-13)6-10-4-3-5-11(10,2)12-8/h6-8,10,12H,3-5H2,1-2H3
InChIKeyDCRYNGISVQYEGS-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.66
Rot. Bonds1

About 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde

2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde (PubChem CID 118018419) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde
PubChem CID118018419
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde
SMILESCC1NC2(C)CCCC2C=C1C=O
InChIInChI=1S/C11H17NO/c1-8-9(7-13)6-10-4-3-5-11(10,2)12-8/h6-8,10,12H,3-5H2,1-2H3
InChIKeyDCRYNGISVQYEGS-UHFFFAOYSA-N
XLogP1.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde?
The IUPAC name of 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde (CID 118018419) is 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde.
What is the SMILES notation for 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde?
The canonical SMILES for 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde is CC1NC2(C)CCCC2C=C1C=O.
What is the InChIKey of 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde?
The InChIKey is DCRYNGISVQYEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8-9(7-13)6-10-4-3-5-11(10,2)12-8/h6-8,10,12H,3-5H2,1-2H3.
What are the key properties of 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde?
2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde has a molecular weight of 179.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7a-dimethyl-1,2,4a,5,6,7-hexahydrocyclopenta[b]pyridine-3-carbaldehyde is sourced from PubChem (CID 118018419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).