3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile

C14H9BrN2O4 — CID 103201676

IUPAC3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(Br)cc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrN2O4/c1-20-14-3-2-11(7-13(14)17(18)19)21-12-5-9(8-16)4-10(15)6-12/h2-7H,1H3
InChIKeyPNKICCGRCDFYAJ-UHFFFAOYSA-N
MW349.14 g/mol
LogP4.03
Rot. Bonds4

About 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile

3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile (PubChem CID 103201676) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
PubChem CID103201676
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Name3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
SMILESCOc1ccc(Oc2cc(Br)cc(C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrN2O4/c1-20-14-3-2-11(7-13(14)17(18)19)21-12-5-9(8-16)4-10(15)6-12/h2-7H,1H3
InChIKeyPNKICCGRCDFYAJ-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

4-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201670
3-bromo-5-(4-methoxy-3-nitrophenoxy)pyridine
CID 103201647
3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483257
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 103201652
3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201672
3-bromo-5-(4-methylsulfonylphenoxy)benzonitrile
CID 102817989
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile?
The IUPAC name of 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile (CID 103201676) is 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile is COc1ccc(Oc2cc(Br)cc(C#N)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile?
The InChIKey is PNKICCGRCDFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c1-20-14-3-2-11(7-13(14)17(18)19)21-12-5-9(8-16)4-10(15)6-12/h2-7H,1H3.
What are the key properties of 3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile?
3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile 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-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile is sourced from PubChem (CID 103201676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).