ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde

C16H28N2O3 — CID 142369524

IUPACethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde
SMILESCC.CC.CO.Cc1ccc(C(=O)N2CC(C=O)C2)nc1
InChIInChI=1S/C11H12N2O2.2C2H6.CH4O/c1-8-2-3-10(12-4-8)11(15)13-5-9(6-13)7-14;3*1-2/h2-4,7,9H,5-6H2,1H3;2*1-2H3;2H,1H3
InChIKeyNPRFHWZGPORPFK-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.32
Rot. Bonds2

About ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde

ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde (PubChem CID 142369524) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde
PubChem CID142369524
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde
SMILESCC.CC.CO.Cc1ccc(C(=O)N2CC(C=O)C2)nc1
InChIInChI=1S/C11H12N2O2.2C2H6.CH4O/c1-8-2-3-10(12-4-8)11(15)13-5-9(6-13)7-14;3*1-2/h2-4,7,9H,5-6H2,1H3;2*1-2H3;2H,1H3
InChIKeyNPRFHWZGPORPFK-UHFFFAOYSA-N
XLogP2.32
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;formic acid;(5-methyl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 142369498
aziridin-1-yl-(5-methyl-2-pyridinyl)methanone
CID 126996011
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
CID 97240980
(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-(5-methyl-2-pyridinyl)methanone
CID 134435081
6-(3,4-dimethylpyrrolidine-1-carbonyl)pyridine-3-carbonitrile
CID 79036597
[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(5-methyl-2-pyridinyl)methanone
CID 131663252
N,N-diethyl-3-[1-(5-methylpyridine-2-carbonyl)piperidin-4-yl]propanamide
CID 166208087
[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 129417270
[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-(5-methyl-2-pyridinyl)methanone
CID 59633916
sodium 5-methylpyridine-2-carboxylate
CID 23707755
sodium;hydride;5-methylpyridine-2-carboxylic acid
CID 173118814
N-methyl-1-(5-methyl-2-pyridinyl)ethanimine
CID 123351090

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde?
The IUPAC name of ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde (CID 142369524) is ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde.
What is the SMILES notation for ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde?
The canonical SMILES for ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde is CC.CC.CO.Cc1ccc(C(=O)N2CC(C=O)C2)nc1.
What is the InChIKey of ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde?
The InChIKey is NPRFHWZGPORPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.2C2H6.CH4O/c1-8-2-3-10(12-4-8)11(15)13-5-9(6-13)7-14;3*1-2/h2-4,7,9H,5-6H2,1H3;2*1-2H3;2H,1H3.
What are the key properties of ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde?
ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde has a molecular weight of 296.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;1-(5-methylpyridine-2-carbonyl)azetidine-3-carbaldehyde is sourced from PubChem (CID 142369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).