4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene

C14H18BrNO3 — CID 43324624

IUPAC4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCC1CCCCC1
InChIInChI=1S/C14H18BrNO3/c15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2
InChIKeyWUNQNBCVQCKHFS-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.45
Rot. Bonds5

About 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene

4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene (PubChem CID 43324624) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
PubChem CID43324624
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CBr)ccc1OCC1CCCCC1
InChIInChI=1S/C14H18BrNO3/c15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2
InChIKeyWUNQNBCVQCKHFS-UHFFFAOYSA-N
XLogP4.45
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.45
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

N-[[4-(cyclobutylmethoxy)-3-nitrophenyl]methyl]ethanamine
CID 65460286
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
4-(bromomethyl)-1-(cyclopentylmethoxy)-2-methoxybenzene
CID 61343201
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
CID 82928233
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61313011
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
4-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-2-nitrobenzene
CID 106929865
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene (CID 43324624) is 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene is O=[N+]([O-])c1cc(CBr)ccc1OCC1CCCCC1.
What is the InChIKey of 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene?
The InChIKey is WUNQNBCVQCKHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-9-12-6-7-14(13(8-12)16(17)18)19-10-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2.
What are the key properties of 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene?
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene has a molecular weight of 328.21 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene is sourced from PubChem (CID 43324624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).