2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone

C14H10BrNO4 — CID 87060508

IUPAC2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10BrNO4/c15-9-14(17)10-1-5-12(6-2-10)20-13-7-3-11(4-8-13)16(18)19/h1-8H,9H2
InChIKeyODULPZCFARULTI-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.96
Rot. Bonds5

About 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone

2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone (PubChem CID 87060508) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
PubChem CID87060508
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10BrNO4/c15-9-14(17)10-1-5-12(6-2-10)20-13-7-3-11(4-8-13)16(18)19/h1-8H,9H2
InChIKeyODULPZCFARULTI-UHFFFAOYSA-N
XLogP3.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 93192486
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
2-bromo-1-[4-(4-ethoxyphenoxy)phenyl]ethanone
CID 141476338
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
2-bromo-N-[(4-nitrophenoxy)methyl]acetamide
CID 54478585
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone (CID 87060508) is 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone is O=C(CBr)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone?
The InChIKey is ODULPZCFARULTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c15-9-14(17)10-1-5-12(6-2-10)20-13-7-3-11(4-8-13)16(18)19/h1-8H,9H2.
What are the key properties of 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone?
2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone has a molecular weight of 336.14 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 87060508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).