3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile

C14H9BrN2O4 — CID 104713265

IUPAC3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
SMILESCOc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H9BrN2O4/c1-20-10-3-5-13(11(15)7-10)21-14-6-9(8-16)2-4-12(14)17(18)19/h2-7H,1H3
InChIKeyKEHUVFYNSNEQCG-UHFFFAOYSA-N
MW349.14 g/mol
LogP4.03
Rot. Bonds4

About 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile

3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile (PubChem CID 104713265) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
PubChem CID104713265
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Name3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
SMILESCOc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H9BrN2O4/c1-20-10-3-5-13(11(15)7-10)21-14-6-9(8-16)2-4-12(14)17(18)19/h2-7H,1H3
InChIKeyKEHUVFYNSNEQCG-UHFFFAOYSA-N
XLogP4.03
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 54.03
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

2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
4-(2-amino-4-methoxyphenoxy)-3-bromobenzonitrile
CID 82809083
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
CID 133478052
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
3-(5-methoxy-2-nitrophenoxy)pyridine-2-carbonitrile
CID 102702690
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile?
The IUPAC name of 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile (CID 104713265) is 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile?
The canonical SMILES for 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile is COc1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile?
The InChIKey is KEHUVFYNSNEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c1-20-10-3-5-13(11(15)7-10)21-14-6-9(8-16)2-4-12(14)17(18)19/h2-7H,1H3.
What are the key properties of 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile?
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile has a molecular weight of 349.14 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile is sourced from PubChem (CID 104713265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).