2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane

C16H15BN2O5 — CID 175507551

IUPAC2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
SMILESCB(C)C=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15BN2O5/c1-17(2)10-9-12-3-6-14(7-4-12)24-16-8-5-13(18(20)21)11-15(16)19(22)23/h3-11H,1-2H3
InChIKeyJVBUEQFOFYOEBX-UHFFFAOYSA-N
MW326.12 g/mol
LogP4.60
Rot. Bonds6

About 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane

2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane (PubChem CID 175507551) has the molecular formula C16H15BN2O5 and a molecular weight of 326.12 g/mol. Its IUPAC name is 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane.

Molecular Properties

Compound Name2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
PubChem CID175507551
Molecular FormulaC16H15BN2O5
Molecular Weight326.12 g/mol
Exact Mass326.11
IUPAC Name2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
SMILESCB(C)C=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15BN2O5/c1-17(2)10-9-12-3-6-14(7-4-12)24-16-8-5-13(18(20)21)11-15(16)19(22)23/h3-11H,1-2H3
InChIKeyJVBUEQFOFYOEBX-UHFFFAOYSA-N
XLogP4.60
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-dinitrophenoxy)phenyl]-N-(3,4,5-trimethoxyphenyl)methanimine
CID 35269252
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
CID 102430144
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396318
(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126151380
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane?
The IUPAC name of 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane (CID 175507551) is 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane.
What is the SMILES notation for 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane?
The canonical SMILES for 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane is CB(C)C=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane?
The InChIKey is JVBUEQFOFYOEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BN2O5/c1-17(2)10-9-12-3-6-14(7-4-12)24-16-8-5-13(18(20)21)11-15(16)19(22)23/h3-11H,1-2H3.
What are the key properties of 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane?
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane has a molecular weight of 326.12 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane is sourced from PubChem (CID 175507551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).