[5-(4-nitrophenyl)furan-2-yl]methyl acetate

C13H11NO5 — CID 878422

IUPAC[5-(4-nitrophenyl)furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H11NO5/c1-9(15)18-8-12-6-7-13(19-12)10-2-4-11(5-3-10)14(16)17/h2-7H,8H2,1H3
InChIKeyACOQZKWFDJAPQQ-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.92
Rot. Bonds4

About [5-(4-nitrophenyl)furan-2-yl]methyl acetate

[5-(4-nitrophenyl)furan-2-yl]methyl acetate (PubChem CID 878422) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is [5-(4-nitrophenyl)furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)furan-2-yl]methyl acetate
PubChem CID878422
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name[5-(4-nitrophenyl)furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H11NO5/c1-9(15)18-8-12-6-7-13(19-12)10-2-4-11(5-3-10)14(16)17/h2-7H,8H2,1H3
InChIKeyACOQZKWFDJAPQQ-UHFFFAOYSA-N
XLogP2.92
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-(4-nitrophenyl)furan-2-yl]methyl acetate?
The IUPAC name of [5-(4-nitrophenyl)furan-2-yl]methyl acetate (CID 878422) is [5-(4-nitrophenyl)furan-2-yl]methyl acetate.
What is the SMILES notation for [5-(4-nitrophenyl)furan-2-yl]methyl acetate?
The canonical SMILES for [5-(4-nitrophenyl)furan-2-yl]methyl acetate is CC(=O)OCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)furan-2-yl]methyl acetate?
The InChIKey is ACOQZKWFDJAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-9(15)18-8-12-6-7-13(19-12)10-2-4-11(5-3-10)14(16)17/h2-7H,8H2,1H3.
What are the key properties of [5-(4-nitrophenyl)furan-2-yl]methyl acetate?
[5-(4-nitrophenyl)furan-2-yl]methyl acetate has a molecular weight of 261.23 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)furan-2-yl]methyl acetate is sourced from PubChem (CID 878422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).