4-[2-(3-nitrophenoxy)ethoxy]benzonitrile

C15H12N2O4 — CID 27015053

IUPAC4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O4/c16-11-12-4-6-14(7-5-12)20-8-9-21-15-3-1-2-13(10-15)17(18)19/h1-7,10H,8-9H2
InChIKeyQDTGEAVRZVVKGN-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.92
Rot. Bonds6

About 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile

4-[2-(3-nitrophenoxy)ethoxy]benzonitrile (PubChem CID 27015053) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
PubChem CID27015053
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N2O4/c16-11-12-4-6-14(7-5-12)20-8-9-21-15-3-1-2-13(10-15)17(18)19/h1-7,10H,8-9H2
InChIKeyQDTGEAVRZVVKGN-UHFFFAOYSA-N
XLogP2.92
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
4-[2-(3-nitrophenoxy)ethoxy]benzenesulfonamide
CID 32706977
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
1-nitro-3-octoxybenzene
CID 3442932
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile (CID 27015053) is 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile is N#Cc1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile?
The InChIKey is QDTGEAVRZVVKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c16-11-12-4-6-14(7-5-12)20-8-9-21-15-3-1-2-13(10-15)17(18)19/h1-7,10H,8-9H2.
What are the key properties of 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile?
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile has a molecular weight of 284.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-nitrophenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 27015053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).