1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene

C13H14BrCl2NO3 — CID 107499504

IUPAC1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCC1(CBr)CCCC1
InChIInChI=1S/C13H14BrCl2NO3/c14-7-13(3-1-2-4-13)8-20-12-6-10(16)9(15)5-11(12)17(18)19/h5-6H,1-4,7-8H2
InChIKeyUKXGAWNDFKFXHE-UHFFFAOYSA-N
MW383.07 g/mol
LogP5.24
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene

1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene (PubChem CID 107499504) has the molecular formula C13H14BrCl2NO3 and a molecular weight of 383.07 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
PubChem CID107499504
Molecular FormulaC13H14BrCl2NO3
Molecular Weight383.07 g/mol
Exact Mass380.95
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCC1(CBr)CCCC1
InChIInChI=1S/C13H14BrCl2NO3/c14-7-13(3-1-2-4-13)8-20-12-6-10(16)9(15)5-11(12)17(18)19/h5-6H,1-4,7-8H2
InChIKeyUKXGAWNDFKFXHE-UHFFFAOYSA-N
XLogP5.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.07
LogP ≤ 55.24
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-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65002104
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
CID 65002204
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-2-methyloxirane
CID 107499464
2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65014052
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
1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
CID 65010650
4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane
CID 65004590

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene (CID 107499504) is 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)cc1OCC1(CBr)CCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene?
The InChIKey is UKXGAWNDFKFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2NO3/c14-7-13(3-1-2-4-13)8-20-12-6-10(16)9(15)5-11(12)17(18)19/h5-6H,1-4,7-8H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene?
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene has a molecular weight of 383.07 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene is sourced from PubChem (CID 107499504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).