2-(2,6-dibromo-4-nitrophenoxy)acetonitrile

C8H4Br2N2O3 — CID 53211610

IUPAC2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
SMILESN#CCOc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H4Br2N2O3/c9-6-3-5(12(13)14)4-7(10)8(6)15-2-1-11/h3-4H,2H2
InChIKeyKNKHMLWAWGGBHX-UHFFFAOYSA-N
MW335.94 g/mol
LogP3.02
Rot. Bonds3

About 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile

2-(2,6-dibromo-4-nitrophenoxy)acetonitrile (PubChem CID 53211610) has the molecular formula C8H4Br2N2O3 and a molecular weight of 335.94 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
PubChem CID53211610
Molecular FormulaC8H4Br2N2O3
Molecular Weight335.94 g/mol
Exact Mass333.86
IUPAC Name2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
SMILESN#CCOc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H4Br2N2O3/c9-6-3-5(12(13)14)4-7(10)8(6)15-2-1-11/h3-4H,2H2
InChIKeyKNKHMLWAWGGBHX-UHFFFAOYSA-N
XLogP3.02
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.94
LogP ≤ 53.02
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

2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62099858
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
CID 113398047
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 63906260
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
(E)-4-(2,6-dibromo-4-nitrophenoxy)but-2-enoic acid
CID 55065186

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile?
The IUPAC name of 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile (CID 53211610) is 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile.
What is the SMILES notation for 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile?
The canonical SMILES for 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile is N#CCOc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile?
The InChIKey is KNKHMLWAWGGBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2N2O3/c9-6-3-5(12(13)14)4-7(10)8(6)15-2-1-11/h3-4H,2H2.
What are the key properties of 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile?
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile has a molecular weight of 335.94 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-nitrophenoxy)acetonitrile is sourced from PubChem (CID 53211610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).