ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde

C18H26N2O2 — CID 91577647

IUPACethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde
SMILESCC.CC.CCCc1cccc(=O)n1-c1ccc(C=O)cn1
InChIInChI=1S/C14H14N2O2.2C2H6/c1-2-4-12-5-3-6-14(18)16(12)13-8-7-11(10-17)9-15-13;2*1-2/h3,5-10H,2,4H2,1H3;2*1-2H3
InChIKeyNJVYCPPKRCRGIL-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.05
Rot. Bonds4

About ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde

ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde (PubChem CID 91577647) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde
PubChem CID91577647
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nameethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde
SMILESCC.CC.CCCc1cccc(=O)n1-c1ccc(C=O)cn1
InChIInChI=1S/C14H14N2O2.2C2H6/c1-2-4-12-5-3-6-14(18)16(12)13-8-7-11(10-17)9-15-13;2*1-2/h3,5-10H,2,4H2,1H3;2*1-2H3
InChIKeyNJVYCPPKRCRGIL-UHFFFAOYSA-N
XLogP4.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde?
The IUPAC name of ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde (CID 91577647) is ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde.
What is the SMILES notation for ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde?
The canonical SMILES for ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde is CC.CC.CCCc1cccc(=O)n1-c1ccc(C=O)cn1.
What is the InChIKey of ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde?
The InChIKey is NJVYCPPKRCRGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.2C2H6/c1-2-4-12-5-3-6-14(18)16(12)13-8-7-11(10-17)9-15-13;2*1-2/h3,5-10H,2,4H2,1H3;2*1-2H3.
What are the key properties of ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde?
ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde has a molecular weight of 302.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(2-oxo-6-propyl-1-pyridinyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 91577647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).