2-(2-nitrophenyl)ethyl acetate

C10H11NO4 — CID 13261

IUPAC2-(2-nitrophenyl)ethyl acetate
SMILESCC(=O)OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-8(12)15-7-6-9-4-2-3-5-10(9)11(13)14/h2-5H,6-7H2,1H3
InChIKeyJTDNAYJQWWTNDA-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.70
Rot. Bonds4

About 2-(2-nitrophenyl)ethyl acetate

2-(2-nitrophenyl)ethyl acetate (PubChem CID 13261) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(2-nitrophenyl)ethyl acetate.

Molecular Properties

Compound Name2-(2-nitrophenyl)ethyl acetate
PubChem CID13261
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-(2-nitrophenyl)ethyl acetate
SMILESCC(=O)OCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-8(12)15-7-6-9-4-2-3-5-10(9)11(13)14/h2-5H,6-7H2,1H3
InChIKeyJTDNAYJQWWTNDA-UHFFFAOYSA-N
XLogP1.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.70
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 2-(2-nitrophenyl)ethyl acetate?
The IUPAC name of 2-(2-nitrophenyl)ethyl acetate (CID 13261) is 2-(2-nitrophenyl)ethyl acetate.
What is the SMILES notation for 2-(2-nitrophenyl)ethyl acetate?
The canonical SMILES for 2-(2-nitrophenyl)ethyl acetate is CC(=O)OCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)ethyl acetate?
The InChIKey is JTDNAYJQWWTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-8(12)15-7-6-9-4-2-3-5-10(9)11(13)14/h2-5H,6-7H2,1H3.
What are the key properties of 2-(2-nitrophenyl)ethyl acetate?
2-(2-nitrophenyl)ethyl acetate has a molecular weight of 209.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)ethyl acetate is sourced from PubChem (CID 13261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).