3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile

C18H20N2O2 — CID 82150610

IUPAC3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
SMILESCCCCCOc1cccn(Cc2cccc(C#N)c2)c1=O
InChIInChI=1S/C18H20N2O2/c1-2-3-4-11-22-17-9-6-10-20(18(17)21)14-16-8-5-7-15(12-16)13-19/h5-10,12H,2-4,11,14H2,1H3
InChIKeyQNORAJOBUPPCQQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.34
Rot. Bonds7

About 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile

3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile (PubChem CID 82150610) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
PubChem CID82150610
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
SMILESCCCCCOc1cccn(Cc2cccc(C#N)c2)c1=O
InChIInChI=1S/C18H20N2O2/c1-2-3-4-11-22-17-9-6-10-20(18(17)21)14-16-8-5-7-15(12-16)13-19/h5-10,12H,2-4,11,14H2,1H3
InChIKeyQNORAJOBUPPCQQ-UHFFFAOYSA-N
XLogP3.34
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
CID 82151500
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
1-[(4-aminophenyl)methyl]-3-pentoxypyridin-2-one
CID 82056239
4-[[3-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 82150670
3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 82056210
3-heptoxy-1-(2-hydroxyethyl)pyridin-2-one
CID 82150733
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
2-(3-heptoxy-2-oxo-1-pyridinyl)acetic acid
CID 82056085
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
5-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 82056227
3-(3-nonoxy-2-oxo-1-pyridinyl)propanoic acid
CID 98646565

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile?
The IUPAC name of 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile (CID 82150610) is 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile is CCCCCOc1cccn(Cc2cccc(C#N)c2)c1=O.
What is the InChIKey of 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile?
The InChIKey is QNORAJOBUPPCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-3-4-11-22-17-9-6-10-20(18(17)21)14-16-8-5-7-15(12-16)13-19/h5-10,12H,2-4,11,14H2,1H3.
What are the key properties of 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile?
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 82150610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).