5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene

C15H19Br2NO3 — CID 79842044

IUPAC5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC1(CBr)CCCCC1
InChIInChI=1S/C15H19Br2NO3/c1-11-7-12(17)8-13(18(19)20)14(11)21-10-15(9-16)5-3-2-4-6-15/h7-8H,2-6,9-10H2,1H3
InChIKeyVIYQHXBNWMRDDL-UHFFFAOYSA-N
MW421.13 g/mol
LogP5.39
Rot. Bonds5

About 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene

5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene (PubChem CID 79842044) has the molecular formula C15H19Br2NO3 and a molecular weight of 421.13 g/mol. Its IUPAC name is 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
PubChem CID79842044
Molecular FormulaC15H19Br2NO3
Molecular Weight421.13 g/mol
Exact Mass418.97
IUPAC Name5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC1(CBr)CCCCC1
InChIInChI=1S/C15H19Br2NO3/c1-11-7-12(17)8-13(18(19)20)14(11)21-10-15(9-16)5-3-2-4-6-15/h7-8H,2-6,9-10H2,1H3
InChIKeyVIYQHXBNWMRDDL-UHFFFAOYSA-N
XLogP5.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.13
LogP ≤ 55.39
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-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
CID 65002204
1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
CID 65010061
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65002104
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
CID 65007790
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene (CID 79842044) is 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene is Cc1cc(Br)cc([N+](=O)[O-])c1OCC1(CBr)CCCCC1.
What is the InChIKey of 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene?
The InChIKey is VIYQHXBNWMRDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO3/c1-11-7-12(17)8-13(18(19)20)14(11)21-10-15(9-16)5-3-2-4-6-15/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene?
5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene has a molecular weight of 421.13 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene is sourced from PubChem (CID 79842044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).