4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene

C15H22BrNO3 — CID 63535169

IUPAC4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
SMILESCCCCC(CC)COc1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrNO3/c1-3-5-6-12(4-2)11-20-15-8-7-13(10-16)9-14(15)17(18)19/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyVWRGRQUAWUWOJI-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.08
Rot. Bonds9

About 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene

4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene (PubChem CID 63535169) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
PubChem CID63535169
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
SMILESCCCCC(CC)COc1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrNO3/c1-3-5-6-12(4-2)11-20-15-8-7-13(10-16)9-14(15)17(18)19/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyVWRGRQUAWUWOJI-UHFFFAOYSA-N
XLogP5.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
2-[2,5-bis(bromomethyl)phenyl]-1,4-bis(2-ethylhexoxy)benzene
CID 101028843
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
CID 144980214
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene
CID 123871999
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene (CID 63535169) is 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene is CCCCC(CC)COc1ccc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene?
The InChIKey is VWRGRQUAWUWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-5-6-12(4-2)11-20-15-8-7-13(10-16)9-14(15)17(18)19/h7-9,12H,3-6,10-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene?
4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene has a molecular weight of 344.25 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene is sourced from PubChem (CID 63535169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).