(3-nitrophenyl) 5-methylfuran-2-carboxylate

C12H9NO5 — CID 47099687

IUPAC(3-nitrophenyl) 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H9NO5/c1-8-5-6-11(17-8)12(14)18-10-4-2-3-9(7-10)13(15)16/h2-7H,1H3
InChIKeyGKLXDKZSWXUFRH-UHFFFAOYSA-N
MW247.21 g/mol
LogP2.72
Rot. Bonds3

About (3-nitrophenyl) 5-methylfuran-2-carboxylate

(3-nitrophenyl) 5-methylfuran-2-carboxylate (PubChem CID 47099687) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (3-nitrophenyl) 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl) 5-methylfuran-2-carboxylate
PubChem CID47099687
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(3-nitrophenyl) 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H9NO5/c1-8-5-6-11(17-8)12(14)18-10-4-2-3-9(7-10)13(15)16/h2-7H,1H3
InChIKeyGKLXDKZSWXUFRH-UHFFFAOYSA-N
XLogP2.72
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 52.72
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 5-methylfuran-2-carboxylate?
The IUPAC name of (3-nitrophenyl) 5-methylfuran-2-carboxylate (CID 47099687) is (3-nitrophenyl) 5-methylfuran-2-carboxylate.
What is the SMILES notation for (3-nitrophenyl) 5-methylfuran-2-carboxylate?
The canonical SMILES for (3-nitrophenyl) 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (3-nitrophenyl) 5-methylfuran-2-carboxylate?
The InChIKey is GKLXDKZSWXUFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-8-5-6-11(17-8)12(14)18-10-4-2-3-9(7-10)13(15)16/h2-7H,1H3.
What are the key properties of (3-nitrophenyl) 5-methylfuran-2-carboxylate?
(3-nitrophenyl) 5-methylfuran-2-carboxylate has a molecular weight of 247.21 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 5-methylfuran-2-carboxylate is sourced from PubChem (CID 47099687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).