(2-nitrophenyl) acetate

C8H7NO4 — CID 11890

IUPAC(2-nitrophenyl) acetate
SMILESCC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
InChIKeyMRCKRGSNLOHYRA-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.52
Rot. Bonds2

About (2-nitrophenyl) acetate

(2-nitrophenyl) acetate (PubChem CID 11890) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is (2-nitrophenyl) acetate.

Molecular Properties

Compound Name(2-nitrophenyl) acetate
PubChem CID11890
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name(2-nitrophenyl) acetate
SMILESCC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3
InChIKeyMRCKRGSNLOHYRA-UHFFFAOYSA-N
XLogP1.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.52
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 (2-nitrophenyl) acetate?
The IUPAC name of (2-nitrophenyl) acetate (CID 11890) is (2-nitrophenyl) acetate.
What is the SMILES notation for (2-nitrophenyl) acetate?
The canonical SMILES for (2-nitrophenyl) acetate is CC(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) acetate?
The InChIKey is MRCKRGSNLOHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3.
What are the key properties of (2-nitrophenyl) acetate?
(2-nitrophenyl) acetate has a molecular weight of 181.15 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) acetate is sourced from PubChem (CID 11890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).