1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone

C13H8BrClN2O3 — CID 115984817

IUPAC1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccncc1Cl)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrClN2O3/c14-10-3-9(4-11(6-10)17(19)20)13(18)5-8-1-2-16-7-12(8)15/h1-4,6-7H,5H2
InChIKeyWBBMKLSFKKSVCX-UHFFFAOYSA-N
MW355.58 g/mol
LogP3.83
Rot. Bonds4

About 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone

1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone (PubChem CID 115984817) has the molecular formula C13H8BrClN2O3 and a molecular weight of 355.58 g/mol. Its IUPAC name is 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
PubChem CID115984817
Molecular FormulaC13H8BrClN2O3
Molecular Weight355.58 g/mol
Exact Mass353.94
IUPAC Name1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccncc1Cl)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrClN2O3/c14-10-3-9(4-11(6-10)17(19)20)13(18)5-8-1-2-16-7-12(8)15/h1-4,6-7H,5H2
InChIKeyWBBMKLSFKKSVCX-UHFFFAOYSA-N
XLogP3.83
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 53.83
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-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 114329680
2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 115984812
1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984800
1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone
CID 107980624
2-(3-chloro-4-pyridinyl)-1-(4,5-dibromothiophen-2-yl)ethanone
CID 112655394
2-(3-chloro-4-pyridinyl)-1-[4-(dimethylamino)phenyl]ethanone
CID 105107515
1-(2-bromofuran-3-yl)-2-(3-chloro-4-pyridinyl)ethanone
CID 106854794
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655349
1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056068
N-(2-bromo-4-nitrophenyl)-4-chloropyridine-3-carboxamide
CID 81226714
3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
CID 114298353

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The IUPAC name of 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone (CID 115984817) is 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone is O=C(Cc1ccncc1Cl)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The InChIKey is WBBMKLSFKKSVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O3/c14-10-3-9(4-11(6-10)17(19)20)13(18)5-8-1-2-16-7-12(8)15/h1-4,6-7H,5H2.
What are the key properties of 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone has a molecular weight of 355.58 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 115984817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).