[5-(bromomethyl)-2-nitrophenoxy]cycloheptane

C14H18BrNO3 — CID 82928233

IUPAC[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
SMILESO=[N+]([O-])c1ccc(CBr)cc1OC1CCCCCC1
InChIInChI=1S/C14H18BrNO3/c15-10-11-7-8-13(16(17)18)14(9-11)19-12-5-3-1-2-4-6-12/h7-9,12H,1-6,10H2
InChIKeyUTFAQGNVCIEWQG-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.59
Rot. Bonds4

About [5-(bromomethyl)-2-nitrophenoxy]cycloheptane

[5-(bromomethyl)-2-nitrophenoxy]cycloheptane (PubChem CID 82928233) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [5-(bromomethyl)-2-nitrophenoxy]cycloheptane.

Molecular Properties

Compound Name[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
PubChem CID82928233
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
SMILESO=[N+]([O-])c1ccc(CBr)cc1OC1CCCCCC1
InChIInChI=1S/C14H18BrNO3/c15-10-11-7-8-13(16(17)18)14(9-11)19-12-5-3-1-2-4-6-12/h7-9,12H,1-6,10H2
InChIKeyUTFAQGNVCIEWQG-UHFFFAOYSA-N
XLogP4.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.59
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

4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
CID 64748736
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
2-bromo-4-(bromomethyl)-1-cyclohexyloxybenzene
CID 63535060
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
CID 43324624
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
4-(chloromethyl)-2-(2-ethylcyclohexyl)oxy-1-nitrobenzene
CID 63862690
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-2-nitrophenoxy]cycloheptane?
The IUPAC name of [5-(bromomethyl)-2-nitrophenoxy]cycloheptane (CID 82928233) is [5-(bromomethyl)-2-nitrophenoxy]cycloheptane.
What is the SMILES notation for [5-(bromomethyl)-2-nitrophenoxy]cycloheptane?
The canonical SMILES for [5-(bromomethyl)-2-nitrophenoxy]cycloheptane is O=[N+]([O-])c1ccc(CBr)cc1OC1CCCCCC1.
What is the InChIKey of [5-(bromomethyl)-2-nitrophenoxy]cycloheptane?
The InChIKey is UTFAQGNVCIEWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-10-11-7-8-13(16(17)18)14(9-11)19-12-5-3-1-2-4-6-12/h7-9,12H,1-6,10H2.
What are the key properties of [5-(bromomethyl)-2-nitrophenoxy]cycloheptane?
[5-(bromomethyl)-2-nitrophenoxy]cycloheptane has a molecular weight of 328.21 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-2-nitrophenoxy]cycloheptane is sourced from PubChem (CID 82928233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).