[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate

C11H9Cl2NO6 — CID 102066979

IUPAC[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2NO6/c1-5(15)19-11(20-6(2)16)7-3-10(14(17)18)9(13)4-8(7)12/h3-4,11H,1-2H3
InChIKeyOXSLEBWOKNYRIK-UHFFFAOYSA-N
MW322.10 g/mol
LogP3.03
Rot. Bonds4

About [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate

[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate (PubChem CID 102066979) has the molecular formula C11H9Cl2NO6 and a molecular weight of 322.10 g/mol. Its IUPAC name is [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate
PubChem CID102066979
Molecular FormulaC11H9Cl2NO6
Molecular Weight322.10 g/mol
Exact Mass320.98
IUPAC Name[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2NO6/c1-5(15)19-11(20-6(2)16)7-3-10(14(17)18)9(13)4-8(7)12/h3-4,11H,1-2H3
InChIKeyOXSLEBWOKNYRIK-UHFFFAOYSA-N
XLogP3.03
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate
CID 121219480
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate (CID 102066979) is [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate is CC(=O)OC(OC(C)=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate?
The InChIKey is OXSLEBWOKNYRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO6/c1-5(15)19-11(20-6(2)16)7-3-10(14(17)18)9(13)4-8(7)12/h3-4,11H,1-2H3.
What are the key properties of [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate?
[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate has a molecular weight of 322.10 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate is sourced from PubChem (CID 102066979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).