2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone

C15H12BrNO3 — CID 65462426

IUPAC2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H12BrNO3/c1-10-5-6-14(17(19)20)13(7-10)15(18)9-11-3-2-4-12(16)8-11/h2-8H,9H2,1H3
InChIKeySUADFTJYZQUSEH-UHFFFAOYSA-N
MW334.17 g/mol
LogP4.09
Rot. Bonds4

About 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone

2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone (PubChem CID 65462426) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone
PubChem CID65462426
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H12BrNO3/c1-10-5-6-14(17(19)20)13(7-10)15(18)9-11-3-2-4-12(16)8-11/h2-8H,9H2,1H3
InChIKeySUADFTJYZQUSEH-UHFFFAOYSA-N
XLogP4.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-1-(5-methyl-2-nitrophenyl)ethanone
CID 65462026
2-(3-chlorophenyl)-1-(5-methyl-2-nitrophenyl)ethanone
CID 65462629
1-(5-methyl-2-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 65462224
2-(3-bromophenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790334
2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
CID 79758652
1-(3-methyl-4-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 62389970
1-(2,5-difluoro-3-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 107122498
1-(5-bromo-2-methylphenyl)-2-(3-methylphenyl)ethanone
CID 65306864
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987
1-(2-amino-4-bromophenyl)-2-(3-methylphenyl)ethanone
CID 116591838
1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)ethanone
CID 155671740
2-(3-bromophenyl)acetate
CID 3608673

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone (CID 65462426) is 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone is Cc1ccc([N+](=O)[O-])c(C(=O)Cc2cccc(Br)c2)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone?
The InChIKey is SUADFTJYZQUSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-10-5-6-14(17(19)20)13(7-10)15(18)9-11-3-2-4-12(16)8-11/h2-8H,9H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone?
2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone has a molecular weight of 334.17 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(5-methyl-2-nitrophenyl)ethanone is sourced from PubChem (CID 65462426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).