1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane

C15H19BrClNO3 — CID 65010311

IUPAC1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C15H19BrClNO3/c16-10-15(7-3-1-2-4-8-15)11-21-14-9-12(17)5-6-13(14)18(19)20/h5-6,9H,1-4,7-8,10-11H2
InChIKeyCXUWJBVOESSSTI-UHFFFAOYSA-N
MW376.68 g/mol
LogP5.36
Rot. Bonds5

About 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane

1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane (PubChem CID 65010311) has the molecular formula C15H19BrClNO3 and a molecular weight of 376.68 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
PubChem CID65010311
Molecular FormulaC15H19BrClNO3
Molecular Weight376.68 g/mol
Exact Mass375.02
IUPAC Name1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C15H19BrClNO3/c16-10-15(7-3-1-2-4-8-15)11-21-14-9-12(17)5-6-13(14)18(19)20/h5-6,9H,1-4,7-8,10-11H2
InChIKeyCXUWJBVOESSSTI-UHFFFAOYSA-N
XLogP5.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.68
LogP ≤ 55.36
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)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
CID 65002204
2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65002104
2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,4-dichlorobenzene
CID 65008364
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
1-[(5-fluoro-2-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213300
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-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
CID 102703848
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane (CID 65010311) is 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane is O=[N+]([O-])c1ccc(Cl)cc1OCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane?
The InChIKey is CXUWJBVOESSSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO3/c16-10-15(7-3-1-2-4-8-15)11-21-14-9-12(17)5-6-13(14)18(19)20/h5-6,9H,1-4,7-8,10-11H2.
What are the key properties of 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane?
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane has a molecular weight of 376.68 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane is sourced from PubChem (CID 65010311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).