1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene

C15H13BrClNO3 — CID 115956758

IUPAC1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
SMILESCc1c(COc2c(Cl)cccc2CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrClNO3/c1-10-12(5-3-7-14(10)18(19)20)9-21-15-11(8-16)4-2-6-13(15)17/h2-7H,8-9H2,1H3
InChIKeyIWUGCNSZNNHZOX-UHFFFAOYSA-N
MW370.63 g/mol
LogP5.03
Rot. Bonds5

About 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene

1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene (PubChem CID 115956758) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
PubChem CID115956758
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
SMILESCc1c(COc2c(Cl)cccc2CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrClNO3/c1-10-12(5-3-7-14(10)18(19)20)9-21-15-11(8-16)4-2-6-13(15)17/h2-7H,8-9H2,1H3
InChIKeyIWUGCNSZNNHZOX-UHFFFAOYSA-N
XLogP5.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 55.03
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-chloro-6-[(2-methyl-3-nitrophenyl)methoxy]phenyl]methanamine
CID 114318299
1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
CID 43509493
1-bromo-3-(bromomethyl)-2-[(2-nitrophenyl)methoxy]benzene
CID 63535205
1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
CID 115956582
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene
CID 112613816
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
3-(2-chlorophenyl)-5-[(2-methyl-3-nitrophenyl)methoxy]-1,2,4-oxadiazole
CID 60619321
3-[(2-chloro-6-nitrophenoxy)methyl]pyridin-2-amine
CID 107718707
1-chloro-3-(chloromethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 115956577

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene?
The IUPAC name of 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene (CID 115956758) is 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene is Cc1c(COc2c(Cl)cccc2CBr)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene?
The InChIKey is IWUGCNSZNNHZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c1-10-12(5-3-7-14(10)18(19)20)9-21-15-11(8-16)4-2-6-13(15)17/h2-7H,8-9H2,1H3.
What are the key properties of 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene?
1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene has a molecular weight of 370.63 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene is sourced from PubChem (CID 115956758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).