ethyl 2-(2-nitrophenyl)acetate

C10H11NO4 — CID 595882

IUPACethyl 2-(2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h3-6H,2,7H2,1H3
InChIKeyCJHXMQCYEILGFT-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.70
Rot. Bonds4

About ethyl 2-(2-nitrophenyl)acetate

ethyl 2-(2-nitrophenyl)acetate (PubChem CID 595882) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is ethyl 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-nitrophenyl)acetate
PubChem CID595882
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Nameethyl 2-(2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h3-6H,2,7H2,1H3
InChIKeyCJHXMQCYEILGFT-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 ethyl 2-(2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-nitrophenyl)acetate (CID 595882) is ethyl 2-(2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-nitrophenyl)acetate is CCOC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-nitrophenyl)acetate?
The InChIKey is CJHXMQCYEILGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-5-3-4-6-9(8)11(13)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(2-nitrophenyl)acetate?
ethyl 2-(2-nitrophenyl)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 ethyl 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 595882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).