1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene

C15H14BrNO3 — CID 43509493

IUPAC1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
SMILESCc1c(COc2cccc(CBr)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrNO3/c1-11-13(5-3-7-15(11)17(18)19)10-20-14-6-2-4-12(8-14)9-16/h2-8H,9-10H2,1H3
InChIKeyVOBVHMJFADPXAN-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.38
Rot. Bonds5

About 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene

1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene (PubChem CID 43509493) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
PubChem CID43509493
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
SMILESCc1c(COc2cccc(CBr)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrNO3/c1-11-13(5-3-7-15(11)17(18)19)10-20-14-6-2-4-12(8-14)9-16/h2-8H,9-10H2,1H3
InChIKeyVOBVHMJFADPXAN-UHFFFAOYSA-N
XLogP4.38
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.38
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-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
CID 43509189
2-[[3-(bromomethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443687
2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
CID 103844529
1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
CID 115956758
1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
CID 60877871
5-(bromomethyl)-1,3-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 10784024
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
[2-[(3-methylphenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353306
4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381870
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene?
The IUPAC name of 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene (CID 43509493) is 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene is Cc1c(COc2cccc(CBr)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene?
The InChIKey is VOBVHMJFADPXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-11-13(5-3-7-15(11)17(18)19)10-20-14-6-2-4-12(8-14)9-16/h2-8H,9-10H2,1H3.
What are the key properties of 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene?
1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene has a molecular weight of 336.19 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene is sourced from PubChem (CID 43509493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).