5-bromo-2-methoxy-4-nitrobenzonitrile

C8H5BrN2O3 — CID 14977388

IUPAC5-bromo-2-methoxy-4-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C#N
InChIInChI=1S/C8H5BrN2O3/c1-14-8-3-7(11(12)13)6(9)2-5(8)4-10/h2-3H,1H3
InChIKeyWMPFYQXGZFLJNR-UHFFFAOYSA-N
MW257.04 g/mol
LogP2.24
Rot. Bonds2

About 5-bromo-2-methoxy-4-nitrobenzonitrile

5-bromo-2-methoxy-4-nitrobenzonitrile (PubChem CID 14977388) has the molecular formula C8H5BrN2O3 and a molecular weight of 257.04 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-nitrobenzonitrile
PubChem CID14977388
Molecular FormulaC8H5BrN2O3
Molecular Weight257.04 g/mol
Exact Mass255.95
IUPAC Name5-bromo-2-methoxy-4-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])c(Br)cc1C#N
InChIInChI=1S/C8H5BrN2O3/c1-14-8-3-7(11(12)13)6(9)2-5(8)4-10/h2-3H,1H3
InChIKeyWMPFYQXGZFLJNR-UHFFFAOYSA-N
XLogP2.24
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
5-(bromomethyl)-4-methoxy-2-nitrobenzonitrile
CID 171020793
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
CID 160559633
2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-nitrobenzonitrile?
The IUPAC name of 5-bromo-2-methoxy-4-nitrobenzonitrile (CID 14977388) is 5-bromo-2-methoxy-4-nitrobenzonitrile.
What is the SMILES notation for 5-bromo-2-methoxy-4-nitrobenzonitrile?
The canonical SMILES for 5-bromo-2-methoxy-4-nitrobenzonitrile is COc1cc([N+](=O)[O-])c(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-methoxy-4-nitrobenzonitrile?
The InChIKey is WMPFYQXGZFLJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3/c1-14-8-3-7(11(12)13)6(9)2-5(8)4-10/h2-3H,1H3.
What are the key properties of 5-bromo-2-methoxy-4-nitrobenzonitrile?
5-bromo-2-methoxy-4-nitrobenzonitrile has a molecular weight of 257.04 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-nitrobenzonitrile is sourced from PubChem (CID 14977388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).