2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone

C11H7Cl2N3O4 — CID 877046

IUPAC2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H7Cl2N3O4/c12-7-1-2-10(9(13)3-7)20-6-11(17)15-5-8(4-14-15)16(18)19/h1-5H,6H2
InChIKeyAKHLZVFDVPPPAL-UHFFFAOYSA-N
MW316.10 g/mol
LogP2.82
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone

2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone (PubChem CID 877046) has the molecular formula C11H7Cl2N3O4 and a molecular weight of 316.10 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone
PubChem CID877046
Molecular FormulaC11H7Cl2N3O4
Molecular Weight316.10 g/mol
Exact Mass314.98
IUPAC Name2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H7Cl2N3O4/c12-7-1-2-10(9(13)3-7)20-6-11(17)15-5-8(4-14-15)16(18)19/h1-5H,6H2
InChIKeyAKHLZVFDVPPPAL-UHFFFAOYSA-N
XLogP2.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079
2-(2,4-dichlorophenoxy)-1-[2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4181103
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
2-(2-chloro-4-nitrophenoxy)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7865806
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111
2-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338
2-(2,4-dichlorophenoxy)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3619772
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
N-(3-chlorophenyl)-4-nitropyrazole-1-carboxamide
CID 592690

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone (CID 877046) is 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone is O=C(COc1ccc(Cl)cc1Cl)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is AKHLZVFDVPPPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O4/c12-7-1-2-10(9(13)3-7)20-6-11(17)15-5-8(4-14-15)16(18)19/h1-5H,6H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone?
2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 316.10 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 877046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).