2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile

C13H8N4O5 — CID 44579799

IUPAC2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O5/c14-7-8-5-9(16(18)19)1-4-13(8)22-10-2-3-11(15)12(6-10)17(20)21/h1-6H,15H2
InChIKeyYUHIMPNYDXOOKQ-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.75
Rot. Bonds4

About 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile

2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile (PubChem CID 44579799) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile
PubChem CID44579799
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O5/c14-7-8-5-9(16(18)19)1-4-13(8)22-10-2-3-11(15)12(6-10)17(20)21/h1-6H,15H2
InChIKeyYUHIMPNYDXOOKQ-UHFFFAOYSA-N
XLogP2.75
TPSA145.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile (CID 44579799) is 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile?
The InChIKey is YUHIMPNYDXOOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c14-7-8-5-9(16(18)19)1-4-13(8)22-10-2-3-11(15)12(6-10)17(20)21/h1-6H,15H2.
What are the key properties of 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile?
2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile has a molecular weight of 300.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-nitrophenoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 44579799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).