methyl 2-(3-nitrophenyl)acetate

C9H9NO4 — CID 526967

IUPACmethyl 2-(3-nitrophenyl)acetate
SMILESCOC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3
InChIKeyBFGYITRIATVARH-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.31
Rot. Bonds3

About methyl 2-(3-nitrophenyl)acetate

methyl 2-(3-nitrophenyl)acetate (PubChem CID 526967) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-nitrophenyl)acetate
PubChem CID526967
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 2-(3-nitrophenyl)acetate
SMILESCOC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3
InChIKeyBFGYITRIATVARH-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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'}

Analyze methyl 2-(3-nitrophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-nitrophenyl)acetate (CID 526967) is methyl 2-(3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-nitrophenyl)acetate is COC(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-nitrophenyl)acetate?
The InChIKey is BFGYITRIATVARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(3-nitrophenyl)acetate?
methyl 2-(3-nitrophenyl)acetate has a molecular weight of 195.17 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrophenyl)acetate is sourced from PubChem (CID 526967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).