2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile

C14H9BrN2O4 — CID 114881636

IUPAC2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1cccc(Br)c1C#N
InChIInChI=1S/C14H9BrN2O4/c1-20-13-6-5-9(17(18)19)7-14(13)21-12-4-2-3-11(15)10(12)8-16/h2-7H,1H3
InChIKeyXYUTYIDGCPFAPG-UHFFFAOYSA-N
MW349.14 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile

2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile (PubChem CID 114881636) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
PubChem CID114881636
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Name2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1cccc(Br)c1C#N
InChIInChI=1S/C14H9BrN2O4/c1-20-13-6-5-9(17(18)19)7-14(13)21-12-4-2-3-11(15)10(12)8-16/h2-7H,1H3
InChIKeyXYUTYIDGCPFAPG-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'}

Analyze 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
2-bromo-6-(2,6-dibromo-4-nitrophenoxy)benzonitrile
CID 114881658
2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
[2-chloro-6-(2-methoxy-5-nitrophenoxy)phenyl]methanol
CID 61031935
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
(1R)-1-[2-(2-methoxy-5-nitrophenoxy)phenyl]ethanol
CID 78938858
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile (CID 114881636) is 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile is COc1ccc([N+](=O)[O-])cc1Oc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile?
The InChIKey is XYUTYIDGCPFAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c1-20-13-6-5-9(17(18)19)7-14(13)21-12-4-2-3-11(15)10(12)8-16/h2-7H,1H3.
What are the key properties of 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile?
2-bromo-6-(2-methoxy-5-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 2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile is sourced from PubChem (CID 114881636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).