4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile

C22H20N4O5 — CID 23655616

IUPAC4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile
SMILESCCCCN1C(c2ccc([N+](=O)[O-])cc2)OC(C#N)(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O5/c1-2-3-10-25-20(16-6-9-18-19(11-16)30-14-29-18)22(12-23,13-24)31-21(25)15-4-7-17(8-5-15)26(27)28/h4-9,11,20-21H,2-3,10,14H2,1H3
InChIKeyGCSCFMFNCNBQOA-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.98
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile

4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile (PubChem CID 23655616) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile
PubChem CID23655616
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile
SMILESCCCCN1C(c2ccc([N+](=O)[O-])cc2)OC(C#N)(C#N)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N4O5/c1-2-3-10-25-20(16-6-9-18-19(11-16)30-14-29-18)22(12-23,13-24)31-21(25)15-4-7-17(8-5-15)26(27)28/h4-9,11,20-21H,2-3,10,14H2,1H3
InChIKeyGCSCFMFNCNBQOA-UHFFFAOYSA-N
XLogP3.98
TPSA121.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile (CID 23655616) is 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile is CCCCN1C(c2ccc([N+](=O)[O-])cc2)OC(C#N)(C#N)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile?
The InChIKey is GCSCFMFNCNBQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-2-3-10-25-20(16-6-9-18-19(11-16)30-14-29-18)22(12-23,13-24)31-21(25)15-4-7-17(8-5-15)26(27)28/h4-9,11,20-21H,2-3,10,14H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile?
4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile has a molecular weight of 420.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-butyl-2-(4-nitrophenyl)-1,3-oxazolidine-5,5-dicarbonitrile is sourced from PubChem (CID 23655616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).