[2-(bromomethyl)-4-nitrophenoxy]cycloheptane

C14H18BrNO3 — CID 82928848

IUPAC[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
SMILESO=[N+]([O-])c1ccc(OC2CCCCCC2)c(CBr)c1
InChIInChI=1S/C14H18BrNO3/c15-10-11-9-12(16(17)18)7-8-14(11)19-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10H2
InChIKeyVKBDPNMHOIWVMY-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.59
Rot. Bonds4

About [2-(bromomethyl)-4-nitrophenoxy]cycloheptane

[2-(bromomethyl)-4-nitrophenoxy]cycloheptane (PubChem CID 82928848) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [2-(bromomethyl)-4-nitrophenoxy]cycloheptane.

Molecular Properties

Compound Name[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
PubChem CID82928848
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
SMILESO=[N+]([O-])c1ccc(OC2CCCCCC2)c(CBr)c1
InChIInChI=1S/C14H18BrNO3/c15-10-11-9-12(16(17)18)7-8-14(11)19-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10H2
InChIKeyVKBDPNMHOIWVMY-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

1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722
2-cyclohexyloxy-5-nitrobenzonitrile
CID 22227856
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367
[2-(4-methylcyclohexyl)oxy-5-nitrophenyl]methanamine
CID 64750029
[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
CID 82928233
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
2-cyclobutyloxy-N,N-dimethyl-5-nitroaniline
CID 170769157
2-cyclohexyloxy-N-(2-methylpropyl)-5-nitrobenzamide
CID 101094678
sodium N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
CID 67863952
N-(2-cyclohexyloxy-4-nitrophenyl)-1,1,1-trifluoromethanesulfonamide
CID 14771324
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-4-nitrophenoxy]cycloheptane?
The IUPAC name of [2-(bromomethyl)-4-nitrophenoxy]cycloheptane (CID 82928848) is [2-(bromomethyl)-4-nitrophenoxy]cycloheptane.
What is the SMILES notation for [2-(bromomethyl)-4-nitrophenoxy]cycloheptane?
The canonical SMILES for [2-(bromomethyl)-4-nitrophenoxy]cycloheptane is O=[N+]([O-])c1ccc(OC2CCCCCC2)c(CBr)c1.
What is the InChIKey of [2-(bromomethyl)-4-nitrophenoxy]cycloheptane?
The InChIKey is VKBDPNMHOIWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-10-11-9-12(16(17)18)7-8-14(11)19-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10H2.
What are the key properties of [2-(bromomethyl)-4-nitrophenoxy]cycloheptane?
[2-(bromomethyl)-4-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 [2-(bromomethyl)-4-nitrophenoxy]cycloheptane is sourced from PubChem (CID 82928848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).