(4-nitrophenyl)methyl acetate

C9H9NO4 — CID 12094

IUPAC(4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
InChIKeyQNXQLPUEZYZYFC-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.66
Rot. Bonds3

About (4-nitrophenyl)methyl acetate

(4-nitrophenyl)methyl acetate (PubChem CID 12094) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (4-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl acetate
PubChem CID12094
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(4-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
InChIKeyQNXQLPUEZYZYFC-UHFFFAOYSA-N
XLogP1.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl acetate?
The IUPAC name of (4-nitrophenyl)methyl acetate (CID 12094) is (4-nitrophenyl)methyl acetate.
What is the SMILES notation for (4-nitrophenyl)methyl acetate?
The canonical SMILES for (4-nitrophenyl)methyl acetate is CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl acetate?
The InChIKey is QNXQLPUEZYZYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3.
What are the key properties of (4-nitrophenyl)methyl acetate?
(4-nitrophenyl)methyl acetate has a molecular weight of 195.17 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl acetate is sourced from PubChem (CID 12094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).