[acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate

C11H10ClNO6 — CID 540244

IUPAC[acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-6(14)18-11(19-7(2)15)9-4-3-8(12)5-10(9)13(16)17/h3-5,11H,1-2H3
InChIKeyJFZSKYRYLDKGRC-UHFFFAOYSA-N
MW287.66 g/mol
LogP2.37
Rot. Bonds4

About [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate

[acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate (PubChem CID 540244) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate
PubChem CID540244
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name[acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO6/c1-6(14)18-11(19-7(2)15)9-4-3-8(12)5-10(9)13(16)17/h3-5,11H,1-2H3
InChIKeyJFZSKYRYLDKGRC-UHFFFAOYSA-N
XLogP2.37
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate (CID 540244) is [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate is CC(=O)OC(OC(C)=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate?
The InChIKey is JFZSKYRYLDKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-6(14)18-11(19-7(2)15)9-4-3-8(12)5-10(9)13(16)17/h3-5,11H,1-2H3.
What are the key properties of [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate?
[acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate has a molecular weight of 287.66 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(4-chloro-2-nitrophenyl)methyl] acetate is sourced from PubChem (CID 540244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).