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

C14H16Br2ClNO3 — CID 65002204

IUPAC1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)cc(Br)c1OCC1(CBr)CCCCC1
InChIInChI=1S/C14H16Br2ClNO3/c15-8-14(4-2-1-3-5-14)9-21-13-11(16)6-10(17)7-12(13)18(19)20/h6-7H,1-5,8-9H2
InChIKeyGBFPJQTUPJRIJI-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.73
Rot. Bonds5

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

1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene (PubChem CID 65002204) has the molecular formula C14H16Br2ClNO3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
PubChem CID65002204
Molecular FormulaC14H16Br2ClNO3
Molecular Weight441.55 g/mol
Exact Mass438.92
IUPAC Name1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)cc(Br)c1OCC1(CBr)CCCCC1
InChIInChI=1S/C14H16Br2ClNO3/c15-8-14(4-2-1-3-5-14)9-21-13-11(16)6-10(17)7-12(13)18(19)20/h6-7H,1-5,8-9H2
InChIKeyGBFPJQTUPJRIJI-UHFFFAOYSA-N
XLogP5.73
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.73
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-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
CID 79842044
2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65002104
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311
2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
CID 66335978
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65014052
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3,5-dichlorobenzene
CID 65001708
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
4-(2-bromo-4-chloro-6-nitrophenoxy)butanehydrazide
CID 63569638
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299764

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene?
The IUPAC name of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene (CID 65002204) is 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene is O=[N+]([O-])c1cc(Cl)cc(Br)c1OCC1(CBr)CCCCC1.
What is the InChIKey of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene?
The InChIKey is GBFPJQTUPJRIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClNO3/c15-8-14(4-2-1-3-5-14)9-21-13-11(16)6-10(17)7-12(13)18(19)20/h6-7H,1-5,8-9H2.
What are the key properties of 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene?
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene has a molecular weight of 441.55 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene is sourced from PubChem (CID 65002204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).