1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile

C16H16N2O2 — CID 70358317

IUPAC1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile
SMILESCOc1ccc2c(c1)=C(CN1CCC(=O)C(C#N)C1)C=2
InChIInChI=1S/C16H16N2O2/c1-20-14-3-2-11-6-12(15(11)7-14)9-18-5-4-16(19)13(8-17)10-18/h2-3,6-7,13H,4-5,9-10H2,1H3
InChIKeyLMTPDOHKAJMMQC-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.05
Rot. Bonds3

About 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile

1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile (PubChem CID 70358317) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile
PubChem CID70358317
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile
SMILESCOc1ccc2c(c1)=C(CN1CCC(=O)C(C#N)C1)C=2
InChIInChI=1S/C16H16N2O2/c1-20-14-3-2-11-6-12(15(11)7-14)9-18-5-4-16(19)13(8-17)10-18/h2-3,6-7,13H,4-5,9-10H2,1H3
InChIKeyLMTPDOHKAJMMQC-UHFFFAOYSA-N
XLogP0.05
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3-methylpiperidin-4-one
CID 114500510
1-formyl-4-oxopiperidine-3-carbonitrile;2-methoxy-2-methylpropane
CID 145090698
(1S)-5-methoxy-2,3-dihydro-1H-indene-1-carbonitrile
CID 86319053
6-methoxy-3-methyl-2,3-dihydro-1H-indene-1-carbonitrile
CID 82075312
4-[(2-fluoro-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 102876748
5-methoxy-1-methylsulfonyl-2,3-dihydroindole
CID 110714108
3-[1,3-dioxolan-2-yl-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]amino]propanoic acid
CID 23044188
1-[2-(3-fluoro-4-oxopiperidin-1-yl)ethyl]-7-methoxyquinoxalin-2-one
CID 59398367
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
(3S)-1-[(2-ethyl-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 120845894
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
1-[(2-ethyl-4-methoxyphenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 120840123

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile (CID 70358317) is 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile is COc1ccc2c(c1)=C(CN1CCC(=O)C(C#N)C1)C=2.
What is the InChIKey of 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile?
The InChIKey is LMTPDOHKAJMMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-14-3-2-11-6-12(15(11)7-14)9-18-5-4-16(19)13(8-17)10-18/h2-3,6-7,13H,4-5,9-10H2,1H3.
What are the key properties of 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile?
1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]-4-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 70358317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).