3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one

C20H20N2O4 — CID 20980554

IUPAC3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOCC1CNC(=O)O1.N#Cc1cccc(CCOc2cc3ccc2=3)c1
InChIInChI=1S/C15H11NO.C5H9NO3/c16-10-12-3-1-2-11(8-12)6-7-17-15-9-13-4-5-14(13)15;1-8-3-4-2-6-5(7)9-4/h1-5,8-9H,6-7H2;4H,2-3H2,1H3,(H,6,7)
InChIKeyHQSXTCLLJCWUCE-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.52
Rot. Bonds6

About 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one

3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 20980554) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one
PubChem CID20980554
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESCOCC1CNC(=O)O1.N#Cc1cccc(CCOc2cc3ccc2=3)c1
InChIInChI=1S/C15H11NO.C5H9NO3/c16-10-12-3-1-2-11(8-12)6-7-17-15-9-13-4-5-14(13)15;1-8-3-4-2-6-5(7)9-4/h1-5,8-9H,6-7H2;4H,2-3H2,1H3,(H,6,7)
InChIKeyHQSXTCLLJCWUCE-UHFFFAOYSA-N
XLogP2.52
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile
CID 20980555
2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate
CID 19420841
CID 66849130
CID 66849130
(5S)-5-[(2-butoxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 95561590
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
3-[[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methoxy]benzonitrile
CID 3061372
3-[3-(3-aminophenyl)propoxy]-4-methylbenzonitrile
CID 107658274
methanesulfonic acid;5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one
CID 87722700
5-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
CID 63046355
3-[2-(3-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 174173731
3-propylbenzonitrile
CID 18415311
3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile
CID 56897592

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one (CID 20980554) is 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one is COCC1CNC(=O)O1.N#Cc1cccc(CCOc2cc3ccc2=3)c1.
What is the InChIKey of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is HQSXTCLLJCWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO.C5H9NO3/c16-10-12-3-1-2-11(8-12)6-7-17-15-9-13-4-5-14(13)15;1-8-3-4-2-6-5(7)9-4/h1-5,8-9H,6-7H2;4H,2-3H2,1H3,(H,6,7).
What are the key properties of 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one?
3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 352.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.0]hexa-1(4),2,5-trienyloxy)ethyl]benzonitrile;5-(methoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 20980554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).