(3-methyl-4-nitrophenyl) acetate

C9H9NO4 — CID 11356032

IUPAC(3-methyl-4-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H9NO4/c1-6-5-8(14-7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3
InChIKeyZANBTPPDVPZODR-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.83
Rot. Bonds2

About (3-methyl-4-nitrophenyl) acetate

(3-methyl-4-nitrophenyl) acetate (PubChem CID 11356032) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) acetate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) acetate
PubChem CID11356032
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(3-methyl-4-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C9H9NO4/c1-6-5-8(14-7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3
InChIKeyZANBTPPDVPZODR-UHFFFAOYSA-N
XLogP1.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) acetate?
The IUPAC name of (3-methyl-4-nitrophenyl) acetate (CID 11356032) is (3-methyl-4-nitrophenyl) acetate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) acetate?
The canonical SMILES for (3-methyl-4-nitrophenyl) acetate is CC(=O)Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (3-methyl-4-nitrophenyl) acetate?
The InChIKey is ZANBTPPDVPZODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6-5-8(14-7(2)11)3-4-9(6)10(12)13/h3-5H,1-2H3.
What are the key properties of (3-methyl-4-nitrophenyl) acetate?
(3-methyl-4-nitrophenyl) acetate has a molecular weight of 195.17 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) acetate is sourced from PubChem (CID 11356032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).