4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile

C16H12N2O3S2 — CID 2743410

IUPAC4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O3S2/c17-10-11-1-6-15(14(9-11)18(19)20)21-13-4-2-12(3-5-13)16-22-7-8-23-16/h1-6,9,16H,7-8H2
InChIKeyMAMYLEOQCCQORR-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.74
Rot. Bonds4

About 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile

4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile (PubChem CID 2743410) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
PubChem CID2743410
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O3S2/c17-10-11-1-6-15(14(9-11)18(19)20)21-13-4-2-12(3-5-13)16-22-7-8-23-16/h1-6,9,16H,7-8H2
InChIKeyMAMYLEOQCCQORR-UHFFFAOYSA-N
XLogP4.74
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.74
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'}

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Related Compounds

4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile
CID 7046624
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
[[amino-[4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrophenyl]methylidene]amino] 2,2-dimethylpropanoate
CID 2743413
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile (CID 2743410) is 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile is N#Cc1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile?
The InChIKey is MAMYLEOQCCQORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c17-10-11-1-6-15(14(9-11)18(19)20)21-13-4-2-12(3-5-13)16-22-7-8-23-16/h1-6,9,16H,7-8H2.
What are the key properties of 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile?
4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile has a molecular weight of 344.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 2743410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).