4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene

C15H14BrNO4 — CID 122504329

IUPAC4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
SMILESO=[N+]([O-])c1ccc(Br)cc1OCCOCc1ccccc1
InChIInChI=1S/C15H14BrNO4/c16-13-6-7-14(17(18)19)15(10-13)21-9-8-20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyOUZUIZFBXKBMQI-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.95
Rot. Bonds7

About 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene

4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene (PubChem CID 122504329) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
PubChem CID122504329
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
SMILESO=[N+]([O-])c1ccc(Br)cc1OCCOCc1ccccc1
InChIInChI=1S/C15H14BrNO4/c16-13-6-7-14(17(18)19)15(10-13)21-9-8-20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyOUZUIZFBXKBMQI-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
3-(5-bromo-2-nitrophenoxy)propanal
CID 166167421
4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene?
The IUPAC name of 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene (CID 122504329) is 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene.
What is the SMILES notation for 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene?
The canonical SMILES for 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene is O=[N+]([O-])c1ccc(Br)cc1OCCOCc1ccccc1.
What is the InChIKey of 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene?
The InChIKey is OUZUIZFBXKBMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-13-6-7-14(17(18)19)15(10-13)21-9-8-20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of 4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene?
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)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-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene is sourced from PubChem (CID 122504329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).