1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene

C15H13BrClNO3 — CID 107088451

IUPAC1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(Cl)c1CBr
InChIInChI=1S/C15H13BrClNO3/c1-9-7-15(10(2)6-13(9)18(19)20)21-14-5-3-4-12(17)11(14)8-16/h3-7H,8H2,1-2H3
InChIKeyFSBICKIFPAJZQW-UHFFFAOYSA-N
MW370.63 g/mol
LogP5.55
Rot. Bonds4

About 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene

1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene (PubChem CID 107088451) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
PubChem CID107088451
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(Cl)c1CBr
InChIInChI=1S/C15H13BrClNO3/c1-9-7-15(10(2)6-13(9)18(19)20)21-14-5-3-4-12(17)11(14)8-16/h3-7H,8H2,1-2H3
InChIKeyFSBICKIFPAJZQW-UHFFFAOYSA-N
XLogP5.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 55.55
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-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500351
[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417401
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
2-(bromomethyl)-1-(4-bromo-2-methylphenoxy)-3-chlorobenzene
CID 107088464
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
1-chloro-2-(2-chlorophenoxy)-4-methyl-5-nitrobenzene;2-chlorophenol;1,2-dichloro-4-methyl-5-nitrobenzene
CID 159310224
2-(bromomethyl)-1-chloro-3-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 114320904
2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
CID 78916032
2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625
[4-(2,5-dimethyl-4-nitrophenoxy)-3-methylphenyl]methanol
CID 63184821
1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032203
1-[2-(bromomethyl)-3-chlorophenoxy]-2-chloro-4-fluorobenzene
CID 107087872

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene (CID 107088451) is 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(Cl)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene?
The InChIKey is FSBICKIFPAJZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c1-9-7-15(10(2)6-13(9)18(19)20)21-14-5-3-4-12(17)11(14)8-16/h3-7H,8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene?
1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene has a molecular weight of 370.63 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 107088451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).