2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile

C14H9BrN2O3S — CID 103588616

IUPAC2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C14H9BrN2O3S/c1-21-14-4-2-3-13(12(14)8-16)20-11-6-9(15)5-10(7-11)17(18)19/h2-7H,1H3
InChIKeyOWZHBYACZPJICX-UHFFFAOYSA-N
MW365.21 g/mol
LogP4.74
Rot. Bonds4

About 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile

2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile (PubChem CID 103588616) has the molecular formula C14H9BrN2O3S and a molecular weight of 365.21 g/mol. Its IUPAC name is 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
PubChem CID103588616
Molecular FormulaC14H9BrN2O3S
Molecular Weight365.21 g/mol
Exact Mass363.95
IUPAC Name2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C14H9BrN2O3S/c1-21-14-4-2-3-13(12(14)8-16)20-11-6-9(15)5-10(7-11)17(18)19/h2-7H,1H3
InChIKeyOWZHBYACZPJICX-UHFFFAOYSA-N
XLogP4.74
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
CID 114881658
1-[5-bromo-2-(3-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103588878
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588795
4-(2-cyano-3-methylsulfanylphenoxy)-2-fluorobenzoic acid
CID 107677368
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
3-(3-bromophenoxy)-2-nitrobenzonitrile
CID 113444903
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile (CID 103588616) is 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile is CSc1cccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile?
The InChIKey is OWZHBYACZPJICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3S/c1-21-14-4-2-3-13(12(14)8-16)20-11-6-9(15)5-10(7-11)17(18)19/h2-7H,1H3.
What are the key properties of 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile?
2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile has a molecular weight of 365.21 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitrophenoxy)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 103588616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).