3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile

C14H8F2N2O3 — CID 91122466

IUPAC3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
SMILESN#Cc1cccc(OCc2cc(F)cc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H8F2N2O3/c15-11-4-9(5-12(16)6-11)8-21-13-3-1-2-10(7-17)14(13)18(19)20/h1-6H,8H2
InChIKeyQJXUFNKTOXWWRU-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.32
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile

3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile (PubChem CID 91122466) has the molecular formula C14H8F2N2O3 and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
PubChem CID91122466
Molecular FormulaC14H8F2N2O3
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
SMILESN#Cc1cccc(OCc2cc(F)cc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H8F2N2O3/c15-11-4-9(5-12(16)6-11)8-21-13-3-1-2-10(7-17)14(13)18(19)20/h1-6H,8H2
InChIKeyQJXUFNKTOXWWRU-UHFFFAOYSA-N
XLogP3.32
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.32
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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Related Compounds

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CID 79291
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CID 578174
1-Nitro-2-(m-tolyloxy)benzene
CID 12060792
3-Methoxy-4-nitrobenzonitrile
CID 10899227
3-Fluoro-5-methoxy-4-nitrobenzonitrile
CID 57955540
4-[(3,5-Difluorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 2740950
4-[2,6-Dinitro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 2799119
3-(3-Methyl-2-nitro-phenoxy)propan-1-amine
CID 5276883
4-Fluoro-2-nitro-1-[3-(trifluoromethyl)phenoxy]benzene
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4-[(4-Fluorobenzyl)oxy]-2-methyl-1-nitrobenzene
CID 67083367

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile?
The IUPAC name of 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile (CID 91122466) is 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile is N#Cc1cccc(OCc2cc(F)cc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile?
The InChIKey is QJXUFNKTOXWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O3/c15-11-4-9(5-12(16)6-11)8-21-13-3-1-2-10(7-17)14(13)18(19)20/h1-6H,8H2.
What are the key properties of 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile?
3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile has a molecular weight of 290.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 91122466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).