1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone

C13H8Cl2N2O3 — CID 115984800

IUPAC1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccncc1Cl)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O3/c14-9-2-1-3-11(17(19)20)13(9)12(18)6-8-4-5-16-7-10(8)15/h1-5,7H,6H2
InChIKeyFWEISOZPHBNRRJ-UHFFFAOYSA-N
MW311.12 g/mol
LogP3.72
Rot. Bonds4

About 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone

1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone (PubChem CID 115984800) has the molecular formula C13H8Cl2N2O3 and a molecular weight of 311.12 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
PubChem CID115984800
Molecular FormulaC13H8Cl2N2O3
Molecular Weight311.12 g/mol
Exact Mass309.99
IUPAC Name1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESO=C(Cc1ccncc1Cl)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O3/c14-9-2-1-3-11(17(19)20)13(9)12(18)6-8-4-5-16-7-10(8)15/h1-5,7H,6H2
InChIKeyFWEISOZPHBNRRJ-UHFFFAOYSA-N
XLogP3.72
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 53.72
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

2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 115984812
2-chloro-6-nitrobenzoic acid
CID 170923318
1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984817
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
1-(2-chloro-3-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655327
1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 116604299
2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]benzoic acid
CID 113276788
2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid
CID 104825177
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
2-chloro-N-(3-hydroxy-2-pyridinyl)-6-nitrobenzamide
CID 75520228

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone (CID 115984800) is 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone is O=C(Cc1ccncc1Cl)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The InChIKey is FWEISOZPHBNRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O3/c14-9-2-1-3-11(17(19)20)13(9)12(18)6-8-4-5-16-7-10(8)15/h1-5,7H,6H2.
What are the key properties of 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone?
1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone has a molecular weight of 311.12 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 115984800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).