4-nitro-3-(3-nitrophenoxy)benzonitrile

C13H7N3O5 — CID 133476683

IUPAC4-nitro-3-(3-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7N3O5/c14-8-9-4-5-12(16(19)20)13(6-9)21-11-3-1-2-10(7-11)15(17)18/h1-7H
InChIKeyLRWRBYYLWHXQPU-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.17
Rot. Bonds4

About 4-nitro-3-(3-nitrophenoxy)benzonitrile

4-nitro-3-(3-nitrophenoxy)benzonitrile (PubChem CID 133476683) has the molecular formula C13H7N3O5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 4-nitro-3-(3-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name4-nitro-3-(3-nitrophenoxy)benzonitrile
PubChem CID133476683
Molecular FormulaC13H7N3O5
Molecular Weight285.22 g/mol
Exact Mass285.04
IUPAC Name4-nitro-3-(3-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Oc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7N3O5/c14-8-9-4-5-12(16(19)20)13(6-9)21-11-3-1-2-10(7-11)15(17)18/h1-7H
InChIKeyLRWRBYYLWHXQPU-UHFFFAOYSA-N
XLogP3.17
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-nitro-3-(3-nitrophenoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
3-(2-nitrophenoxy)benzonitrile
CID 9194888
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
CID 133478052
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(3-nitrophenoxy)benzonitrile?
The IUPAC name of 4-nitro-3-(3-nitrophenoxy)benzonitrile (CID 133476683) is 4-nitro-3-(3-nitrophenoxy)benzonitrile.
What is the SMILES notation for 4-nitro-3-(3-nitrophenoxy)benzonitrile?
The canonical SMILES for 4-nitro-3-(3-nitrophenoxy)benzonitrile is N#Cc1ccc([N+](=O)[O-])c(Oc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-nitro-3-(3-nitrophenoxy)benzonitrile?
The InChIKey is LRWRBYYLWHXQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O5/c14-8-9-4-5-12(16(19)20)13(6-9)21-11-3-1-2-10(7-11)15(17)18/h1-7H.
What are the key properties of 4-nitro-3-(3-nitrophenoxy)benzonitrile?
4-nitro-3-(3-nitrophenoxy)benzonitrile has a molecular weight of 285.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(3-nitrophenoxy)benzonitrile is sourced from PubChem (CID 133476683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).