2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene

C14H16BrCl2NO3 — CID 65002104

IUPAC2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(OCC2(CBr)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H16BrCl2NO3/c15-8-14(4-2-1-3-5-14)9-21-13-11(16)6-10(18(19)20)7-12(13)17/h6-7H,1-5,8-9H2
InChIKeyGSTFOUDSYRRMFK-UHFFFAOYSA-N
MW397.10 g/mol
LogP5.63
Rot. Bonds5

About 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene

2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene (PubChem CID 65002104) has the molecular formula C14H16BrCl2NO3 and a molecular weight of 397.10 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
PubChem CID65002104
Molecular FormulaC14H16BrCl2NO3
Molecular Weight397.10 g/mol
Exact Mass394.97
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(OCC2(CBr)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H16BrCl2NO3/c15-8-14(4-2-1-3-5-14)9-21-13-11(16)6-10(18(19)20)7-12(13)17/h6-7H,1-5,8-9H2
InChIKeyGSTFOUDSYRRMFK-UHFFFAOYSA-N
XLogP5.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.10
LogP ≤ 55.63
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

2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65014052
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
CID 65002204
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311
5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
CID 79842044
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
CID 65007790
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
CID 65010061
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3,5-dichlorobenzene
CID 65001708
1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
CID 65010650

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene (CID 65002104) is 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(OCC2(CBr)CCCCC2)c(Cl)c1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene?
The InChIKey is GSTFOUDSYRRMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2NO3/c15-8-14(4-2-1-3-5-14)9-21-13-11(16)6-10(18(19)20)7-12(13)17/h6-7H,1-5,8-9H2.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene?
2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene has a molecular weight of 397.10 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 65002104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).