(4,5-dimethoxy-2-nitrophenyl)methyl acetate

C11H13NO6 — CID 22947692

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl acetate
SMILESCOc1cc(COC(C)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13NO6/c1-7(13)18-6-8-4-10(16-2)11(17-3)5-9(8)12(14)15/h4-5H,6H2,1-3H3
InChIKeySZQSJYJBOMSOHH-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.68
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)methyl acetate

(4,5-dimethoxy-2-nitrophenyl)methyl acetate (PubChem CID 22947692) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl acetate
PubChem CID22947692
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl acetate
SMILESCOc1cc(COC(C)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13NO6/c1-7(13)18-6-8-4-10(16-2)11(17-3)5-9(8)12(14)15/h4-5H,6H2,1-3H3
InChIKeySZQSJYJBOMSOHH-UHFFFAOYSA-N
XLogP1.68
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl acetate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl acetate (CID 22947692) is (4,5-dimethoxy-2-nitrophenyl)methyl acetate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl acetate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl acetate is COc1cc(COC(C)=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl acetate?
The InChIKey is SZQSJYJBOMSOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-7(13)18-6-8-4-10(16-2)11(17-3)5-9(8)12(14)15/h4-5H,6H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl acetate?
(4,5-dimethoxy-2-nitrophenyl)methyl acetate has a molecular weight of 255.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl acetate is sourced from PubChem (CID 22947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).