4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene

C14H18BrNO3 — CID 64745600

IUPAC4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
SMILESCC1CCC(Oc2ccc(Br)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H18BrNO3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(15)8-13(14)16(17)18/h4,6,8-10,12H,3,5,7H2,1-2H3
InChIKeyMPLULRORNXDYJQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.56
Rot. Bonds3

About 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene

4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene (PubChem CID 64745600) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
PubChem CID64745600
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
SMILESCC1CCC(Oc2ccc(Br)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C14H18BrNO3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(15)8-13(14)16(17)18/h4,6,8-10,12H,3,5,7H2,1-2H3
InChIKeyMPLULRORNXDYJQ-UHFFFAOYSA-N
XLogP4.56
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
CID 79465222
2-(3,4-dimethylcyclohexyl)oxy-5-nitroaniline
CID 64745503
[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
CID 64740546
[5-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methanol
CID 64738178
2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
CID 115501565
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585
5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
CID 106752069
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942
N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64739355
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene (CID 64745600) is 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene is CC1CCC(Oc2ccc(Br)cc2[N+](=O)[O-])CC1C.
What is the InChIKey of 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene?
The InChIKey is MPLULRORNXDYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-3-5-12(7-10(9)2)19-14-6-4-11(15)8-13(14)16(17)18/h4,6,8-10,12H,3,5,7H2,1-2H3.
What are the key properties of 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene?
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene has a molecular weight of 328.21 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene is sourced from PubChem (CID 64745600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).