3-nitro-4-phenoxybenzonitrile

C13H8N2O3 — CID 10823937

IUPAC3-nitro-4-phenoxybenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O3/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h1-8H
InChIKeyMMDANAUOIBJCML-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.26
Rot. Bonds3

About 3-nitro-4-phenoxybenzonitrile

3-nitro-4-phenoxybenzonitrile (PubChem CID 10823937) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-nitro-4-phenoxybenzonitrile.

Molecular Properties

Compound Name3-nitro-4-phenoxybenzonitrile
PubChem CID10823937
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name3-nitro-4-phenoxybenzonitrile
SMILESN#Cc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N2O3/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h1-8H
InChIKeyMMDANAUOIBJCML-UHFFFAOYSA-N
XLogP3.26
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-nitro-4-phenoxybenzonitrile?
The IUPAC name of 3-nitro-4-phenoxybenzonitrile (CID 10823937) is 3-nitro-4-phenoxybenzonitrile.
What is the SMILES notation for 3-nitro-4-phenoxybenzonitrile?
The canonical SMILES for 3-nitro-4-phenoxybenzonitrile is N#Cc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-phenoxybenzonitrile?
The InChIKey is MMDANAUOIBJCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c14-9-10-6-7-13(12(8-10)15(16)17)18-11-4-2-1-3-5-11/h1-8H.
What are the key properties of 3-nitro-4-phenoxybenzonitrile?
3-nitro-4-phenoxybenzonitrile has a molecular weight of 240.22 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenoxybenzonitrile is sourced from PubChem (CID 10823937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).