1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde

C16H23NO2 — CID 89153702

IUPAC1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde
SMILESCCCCn1c2c(cc(C=O)c1=O)CCCCCC2
InChIInChI=1S/C16H23NO2/c1-2-3-10-17-15-9-7-5-4-6-8-13(15)11-14(12-18)16(17)19/h11-12H,2-10H2,1H3
InChIKeyGZVYSFRBAAUMAI-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.12
Rot. Bonds4

About 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde

1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde (PubChem CID 89153702) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde
PubChem CID89153702
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde
SMILESCCCCn1c2c(cc(C=O)c1=O)CCCCCC2
InChIInChI=1S/C16H23NO2/c1-2-3-10-17-15-9-7-5-4-6-8-13(15)11-14(12-18)16(17)19/h11-12H,2-10H2,1H3
InChIKeyGZVYSFRBAAUMAI-UHFFFAOYSA-N
XLogP3.12
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde?
The IUPAC name of 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde (CID 89153702) is 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde is CCCCn1c2c(cc(C=O)c1=O)CCCCCC2.
What is the InChIKey of 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde?
The InChIKey is GZVYSFRBAAUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-3-10-17-15-9-7-5-4-6-8-13(15)11-14(12-18)16(17)19/h11-12H,2-10H2,1H3.
What are the key properties of 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde?
1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde has a molecular weight of 261.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbaldehyde is sourced from PubChem (CID 89153702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).