4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene

C15H20BrNO3 — CID 64748736

IUPAC4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
SMILESCCC1CCC(Oc2cc(CBr)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20BrNO3/c1-2-11-3-6-13(7-4-11)20-15-9-12(10-16)5-8-14(15)17(18)19/h5,8-9,11,13H,2-4,6-7,10H2,1H3
InChIKeyWPDQIXFCBWUSKU-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.84
Rot. Bonds5

About 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene

4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene (PubChem CID 64748736) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
PubChem CID64748736
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
SMILESCCC1CCC(Oc2cc(CBr)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20BrNO3/c1-2-11-3-6-13(7-4-11)20-15-9-12(10-16)5-8-14(15)17(18)19/h5,8-9,11,13H,2-4,6-7,10H2,1H3
InChIKeyWPDQIXFCBWUSKU-UHFFFAOYSA-N
XLogP4.84
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.84
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

[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
CID 82928233
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
4-(bromomethyl)-2-chloro-1-(4-ethylcyclohexyl)oxybenzene
CID 64748536
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
CID 64740546
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene
CID 63862690
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
4-(3-ethoxy-4-nitrophenoxy)cyclohexan-1-amine
CID 63675702

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene (CID 64748736) is 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene is CCC1CCC(Oc2cc(CBr)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene?
The InChIKey is WPDQIXFCBWUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-11-3-6-13(7-4-11)20-15-9-12(10-16)5-8-14(15)17(18)19/h5,8-9,11,13H,2-4,6-7,10H2,1H3.
What are the key properties of 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene?
4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene has a molecular weight of 342.23 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene is sourced from PubChem (CID 64748736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).