2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone

C14H9BrN2O5 — CID 135005070

IUPAC2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
SMILESO=C(Cc1cc(Br)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H9BrN2O5/c15-11-6-10(7-14(18)9-4-2-1-3-5-9)12(16(19)20)8-13(11)17(21)22/h1-6,8H,7H2
InChIKeyICFHYOBGUSLUEH-UHFFFAOYSA-N
MW365.14 g/mol
LogP3.69
Rot. Bonds5

About 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone

2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone (PubChem CID 135005070) has the molecular formula C14H9BrN2O5 and a molecular weight of 365.14 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
PubChem CID135005070
Molecular FormulaC14H9BrN2O5
Molecular Weight365.14 g/mol
Exact Mass363.97
IUPAC Name2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
SMILESO=C(Cc1cc(Br)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H9BrN2O5/c15-11-6-10(7-14(18)9-4-2-1-3-5-9)12(16(19)20)8-13(11)17(21)22/h1-6,8H,7H2
InChIKeyICFHYOBGUSLUEH-UHFFFAOYSA-N
XLogP3.69
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-(5-bromo-2-nitrophenoxy)-1-phenylethanone
CID 67247662
(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
CID 158533600
1-bromo-2,4,5-trinitrobenzene
CID 13333986
1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056068
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
2-(4-bromo-2-nitrophenyl)-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 13238537

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone?
The IUPAC name of 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone (CID 135005070) is 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone.
What is the SMILES notation for 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone?
The canonical SMILES for 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone is O=C(Cc1cc(Br)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone?
The InChIKey is ICFHYOBGUSLUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O5/c15-11-6-10(7-14(18)9-4-2-1-3-5-9)12(16(19)20)8-13(11)17(21)22/h1-6,8H,7H2.
What are the key properties of 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone?
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone has a molecular weight of 365.14 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone is sourced from PubChem (CID 135005070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).