3-[4-(3-nitrophenoxy)butoxy]benzonitrile

C17H16N2O4 — CID 125468946

IUPAC3-[4-(3-nitrophenoxy)butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCOc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O4/c18-13-14-5-3-7-16(11-14)22-9-1-2-10-23-17-8-4-6-15(12-17)19(20)21/h3-8,11-12H,1-2,9-10H2
InChIKeyAIUWWXCWSYBKDX-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.70
Rot. Bonds8

About 3-[4-(3-nitrophenoxy)butoxy]benzonitrile

3-[4-(3-nitrophenoxy)butoxy]benzonitrile (PubChem CID 125468946) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[4-(3-nitrophenoxy)butoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-nitrophenoxy)butoxy]benzonitrile
PubChem CID125468946
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-[4-(3-nitrophenoxy)butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCOc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O4/c18-13-14-5-3-7-16(11-14)22-9-1-2-10-23-17-8-4-6-15(12-17)19(20)21/h3-8,11-12H,1-2,9-10H2
InChIKeyAIUWWXCWSYBKDX-UHFFFAOYSA-N
XLogP3.70
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.70
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

4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-octoxybenzene
CID 3442932
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
CID 112824321
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
1-nitro-3-pent-4-enoxybenzene
CID 11183362
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-nitrophenoxy)butoxy]benzonitrile?
The IUPAC name of 3-[4-(3-nitrophenoxy)butoxy]benzonitrile (CID 125468946) is 3-[4-(3-nitrophenoxy)butoxy]benzonitrile.
What is the SMILES notation for 3-[4-(3-nitrophenoxy)butoxy]benzonitrile?
The canonical SMILES for 3-[4-(3-nitrophenoxy)butoxy]benzonitrile is N#Cc1cccc(OCCCCOc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[4-(3-nitrophenoxy)butoxy]benzonitrile?
The InChIKey is AIUWWXCWSYBKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c18-13-14-5-3-7-16(11-14)22-9-1-2-10-23-17-8-4-6-15(12-17)19(20)21/h3-8,11-12H,1-2,9-10H2.
What are the key properties of 3-[4-(3-nitrophenoxy)butoxy]benzonitrile?
3-[4-(3-nitrophenoxy)butoxy]benzonitrile has a molecular weight of 312.33 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-nitrophenoxy)butoxy]benzonitrile is sourced from PubChem (CID 125468946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).