3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one

C11H3Cl5N2O3 — CID 133092130

IUPAC3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H3Cl5N2O3/c12-6-5(7(13)9(15)10(16)8(6)14)3-1-4(18(20)21)11(19)17-2-3/h1-2H,(H,17,19)
InChIKeyHQIFLHAFVYRLBG-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.22
Rot. Bonds2

About 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one

3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one (PubChem CID 133092130) has the molecular formula C11H3Cl5N2O3 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
PubChem CID133092130
Molecular FormulaC11H3Cl5N2O3
Molecular Weight388.42 g/mol
Exact Mass385.86
IUPAC Name3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H3Cl5N2O3/c12-6-5(7(13)9(15)10(16)8(6)14)3-1-4(18(20)21)11(19)17-2-3/h1-2H,(H,17,19)
InChIKeyHQIFLHAFVYRLBG-UHFFFAOYSA-N
XLogP5.22
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-5-(2,4,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092307
3,5-bis(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
CID 133092089
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
5,6-dichloro-3-nitro-1H-pyridin-2-one
CID 125483662
3-nitro-5-[(S)-trifluoromethylsulfinyl]-1H-pyridin-2-one
CID 124672283
4-chloro-2,6-dinitrophenolate
CID 36690453
5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
CID 169453634
4-chloro-5-iodo-3-nitro-1H-pyridin-2-one
CID 137462526
3-(3,5-dichlorophenyl)-5-nitro-1H-pyridin-4-one
CID 133092901
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
5-amino-6-oxo-1H-pyridine-3-carbonitrile;methane;5-nitro-6-oxo-1H-pyridine-3-carbonitrile
CID 160770499
2-chloro-5-nitro-1H-pyridine-4-thione
CID 150605541

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
The IUPAC name of 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one (CID 133092130) is 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one is O=c1[nH]cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
The InChIKey is HQIFLHAFVYRLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Cl5N2O3/c12-6-5(7(13)9(15)10(16)8(6)14)3-1-4(18(20)21)11(19)17-2-3/h1-2H,(H,17,19).
What are the key properties of 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one?
3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one has a molecular weight of 388.42 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one is sourced from PubChem (CID 133092130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).