1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone

C14H9BrClNO3 — CID 61056069

IUPAC1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1Cl
InChIInChI=1S/C14H9BrClNO3/c15-10-5-6-12(16)11(8-10)14(18)7-9-3-1-2-4-13(9)17(19)20/h1-6,8H,7H2
InChIKeyYXUUPDIERGXFAA-UHFFFAOYSA-N
MW354.59 g/mol
LogP4.44
Rot. Bonds4

About 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone

1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone (PubChem CID 61056069) has the molecular formula C14H9BrClNO3 and a molecular weight of 354.59 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
PubChem CID61056069
Molecular FormulaC14H9BrClNO3
Molecular Weight354.59 g/mol
Exact Mass352.95
IUPAC Name1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1Cl
InChIInChI=1S/C14H9BrClNO3/c15-10-5-6-12(16)11(8-10)14(18)7-9-3-1-2-4-13(9)17(19)20/h1-6,8H,7H2
InChIKeyYXUUPDIERGXFAA-UHFFFAOYSA-N
XLogP4.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone (CID 61056069) is 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone?
The InChIKey is YXUUPDIERGXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO3/c15-10-5-6-12(16)11(8-10)14(18)7-9-3-1-2-4-13(9)17(19)20/h1-6,8H,7H2.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone?
1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone has a molecular weight of 354.59 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 61056069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).