5-nitro-2-(oxetan-3-yloxy)benzonitrile

C10H8N2O4 — CID 86704472

IUPAC5-nitro-2-(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OC1COC1
InChIInChI=1S/C10H8N2O4/c11-4-7-3-8(12(13)14)1-2-10(7)16-9-5-15-6-9/h1-3,9H,5-6H2
InChIKeyISUUSHOBHSBRBZ-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.24
Rot. Bonds3

About 5-nitro-2-(oxetan-3-yloxy)benzonitrile

5-nitro-2-(oxetan-3-yloxy)benzonitrile (PubChem CID 86704472) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 5-nitro-2-(oxetan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(oxetan-3-yloxy)benzonitrile
PubChem CID86704472
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name5-nitro-2-(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OC1COC1
InChIInChI=1S/C10H8N2O4/c11-4-7-3-8(12(13)14)1-2-10(7)16-9-5-15-6-9/h1-3,9H,5-6H2
InChIKeyISUUSHOBHSBRBZ-UHFFFAOYSA-N
XLogP1.24
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.24
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-cyclohexyloxy-5-nitrobenzonitrile
CID 22227856
2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
CID 115501565
5-tert-butyl-2-(oxetan-3-yloxy)benzonitrile
CID 90437661
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate
CID 157300525
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
2-cyano-4-nitrophenolate
CID 15373227
3-(2-bromo-5-nitrophenoxy)oxane
CID 107138050
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(oxetan-3-yloxy)benzonitrile?
The IUPAC name of 5-nitro-2-(oxetan-3-yloxy)benzonitrile (CID 86704472) is 5-nitro-2-(oxetan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-nitro-2-(oxetan-3-yloxy)benzonitrile?
The canonical SMILES for 5-nitro-2-(oxetan-3-yloxy)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1OC1COC1.
What is the InChIKey of 5-nitro-2-(oxetan-3-yloxy)benzonitrile?
The InChIKey is ISUUSHOBHSBRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c11-4-7-3-8(12(13)14)1-2-10(7)16-9-5-15-6-9/h1-3,9H,5-6H2.
What are the key properties of 5-nitro-2-(oxetan-3-yloxy)benzonitrile?
5-nitro-2-(oxetan-3-yloxy)benzonitrile has a molecular weight of 220.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(oxetan-3-yloxy)benzonitrile is sourced from PubChem (CID 86704472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).