2-nitro-6-(oxolan-3-yloxy)benzonitrile

C11H10N2O4 — CID 66747016

IUPAC2-nitro-6-(oxolan-3-yloxy)benzonitrile
SMILESN#Cc1c(OC2CCOC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c12-6-9-10(13(14)15)2-1-3-11(9)17-8-4-5-16-7-8/h1-3,8H,4-5,7H2
InChIKeyXIETVNUWCAIFFA-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.63
Rot. Bonds3

About 2-nitro-6-(oxolan-3-yloxy)benzonitrile

2-nitro-6-(oxolan-3-yloxy)benzonitrile (PubChem CID 66747016) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-nitro-6-(oxolan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-6-(oxolan-3-yloxy)benzonitrile
PubChem CID66747016
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-nitro-6-(oxolan-3-yloxy)benzonitrile
SMILESN#Cc1c(OC2CCOC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c12-6-9-10(13(14)15)2-1-3-11(9)17-8-4-5-16-7-8/h1-3,8H,4-5,7H2
InChIKeyXIETVNUWCAIFFA-UHFFFAOYSA-N
XLogP1.63
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
CID 67400110
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
CID 66747185
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
4-[2-cyano-3-(sulfamoylamino)phenoxy]oxane
CID 66746174
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
3-(5-ethenyl-2-nitrophenoxy)oxolane
CID 171384903
3-(2-isocyanatophenoxy)oxolane
CID 71777823
2-hexoxy-6-nitrobenzonitrile
CID 125468963
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
CID 90811653

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(oxolan-3-yloxy)benzonitrile?
The IUPAC name of 2-nitro-6-(oxolan-3-yloxy)benzonitrile (CID 66747016) is 2-nitro-6-(oxolan-3-yloxy)benzonitrile.
What is the SMILES notation for 2-nitro-6-(oxolan-3-yloxy)benzonitrile?
The canonical SMILES for 2-nitro-6-(oxolan-3-yloxy)benzonitrile is N#Cc1c(OC2CCOC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(oxolan-3-yloxy)benzonitrile?
The InChIKey is XIETVNUWCAIFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-6-9-10(13(14)15)2-1-3-11(9)17-8-4-5-16-7-8/h1-3,8H,4-5,7H2.
What are the key properties of 2-nitro-6-(oxolan-3-yloxy)benzonitrile?
2-nitro-6-(oxolan-3-yloxy)benzonitrile has a molecular weight of 234.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(oxolan-3-yloxy)benzonitrile is sourced from PubChem (CID 66747016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).