6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile

C17H22N2O3 — CID 3070410

IUPAC6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile
SMILESCOCC1CN(c2ccc(CCCCCC#N)cc2)C(=O)O1
InChIInChI=1S/C17H22N2O3/c1-21-13-16-12-19(17(20)22-16)15-9-7-14(8-10-15)6-4-2-3-5-11-18/h7-10,16H,2-6,12-13H2,1H3
InChIKeyOJOJVAJFWANXFO-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.28
Rot. Bonds8

About 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile

6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile (PubChem CID 3070410) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile.

Molecular Properties

Compound Name6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile
PubChem CID3070410
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile
SMILESCOCC1CN(c2ccc(CCCCCC#N)cc2)C(=O)O1
InChIInChI=1S/C17H22N2O3/c1-21-13-16-12-19(17(20)22-16)15-9-7-14(8-10-15)6-4-2-3-5-11-18/h7-10,16H,2-6,12-13H2,1H3
InChIKeyOJOJVAJFWANXFO-UHFFFAOYSA-N
XLogP3.28
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile?
The IUPAC name of 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile (CID 3070410) is 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile.
What is the SMILES notation for 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile?
The canonical SMILES for 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile is COCC1CN(c2ccc(CCCCCC#N)cc2)C(=O)O1.
What is the InChIKey of 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile?
The InChIKey is OJOJVAJFWANXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-21-13-16-12-19(17(20)22-16)15-9-7-14(8-10-15)6-4-2-3-5-11-18/h7-10,16H,2-6,12-13H2,1H3.
What are the key properties of 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile?
6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile has a molecular weight of 302.37 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]hexanenitrile is sourced from PubChem (CID 3070410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).