4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene

C15H14BrNO4 — CID 62114705

IUPAC4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCCOc1ccccc1
InChIInChI=1S/C15H14BrNO4/c16-11-12-6-7-14(17(18)19)15(10-12)21-9-8-20-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyJWUVOIHDTULISF-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.95
Rot. Bonds7

About 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene

4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene (PubChem CID 62114705) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
PubChem CID62114705
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCCOc1ccccc1
InChIInChI=1S/C15H14BrNO4/c16-11-12-6-7-14(17(18)19)15(10-12)21-9-8-20-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2
InChIKeyJWUVOIHDTULISF-UHFFFAOYSA-N
XLogP3.95
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
CID 62116788
4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
CID 113473816
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
CID 82152184
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
CID 122504329
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene?
The IUPAC name of 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene (CID 62114705) is 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene is O=[N+]([O-])c1ccc(CBr)cc1OCCOc1ccccc1.
What is the InChIKey of 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene?
The InChIKey is JWUVOIHDTULISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-11-12-6-7-14(17(18)19)15(10-12)21-9-8-20-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2.
What are the key properties of 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene?
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene has a molecular weight of 352.18 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene is sourced from PubChem (CID 62114705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).