2-(5-bromo-2-nitrophenoxy)-1-phenylethanone

C14H10BrNO4 — CID 67247662

IUPAC2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
SMILESO=C(COc1cc(Br)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H10BrNO4/c15-11-6-7-12(16(18)19)14(8-11)20-9-13(17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyNTTYEVSPYDCXMM-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.62
Rot. Bonds5

About 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone

2-(5-bromo-2-nitrophenoxy)-1-phenylethanone (PubChem CID 67247662) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
PubChem CID67247662
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
SMILESO=C(COc1cc(Br)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H10BrNO4/c15-11-6-7-12(16(18)19)14(8-11)20-9-13(17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyNTTYEVSPYDCXMM-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
1-(4-bromophenyl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 7991185
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
CID 122504329
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
(E)-4-(5-bromo-2-nitrophenoxy)but-2-en-1-ol
CID 56648115
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone?
The IUPAC name of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone (CID 67247662) is 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone.
What is the SMILES notation for 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone?
The canonical SMILES for 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone is O=C(COc1cc(Br)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone?
The InChIKey is NTTYEVSPYDCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c15-11-6-7-12(16(18)19)14(8-11)20-9-13(17)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone?
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone has a molecular weight of 336.14 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-nitrophenoxy)-1-phenylethanone is sourced from PubChem (CID 67247662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).