(2-methoxy-5-nitrophenyl) furan-2-carboxylate

C12H9NO6 — CID 47098735

IUPAC(2-methoxy-5-nitrophenyl) furan-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1ccco1
InChIInChI=1S/C12H9NO6/c1-17-9-5-4-8(13(15)16)7-11(9)19-12(14)10-3-2-6-18-10/h2-7H,1H3
InChIKeyKZYJPHXBVZASAY-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.42
Rot. Bonds4

About (2-methoxy-5-nitrophenyl) furan-2-carboxylate

(2-methoxy-5-nitrophenyl) furan-2-carboxylate (PubChem CID 47098735) has the molecular formula C12H9NO6 and a molecular weight of 263.21 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) furan-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) furan-2-carboxylate
PubChem CID47098735
Molecular FormulaC12H9NO6
Molecular Weight263.21 g/mol
Exact Mass263.04
IUPAC Name(2-methoxy-5-nitrophenyl) furan-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1OC(=O)c1ccco1
InChIInChI=1S/C12H9NO6/c1-17-9-5-4-8(13(15)16)7-11(9)19-12(14)10-3-2-6-18-10/h2-7H,1H3
InChIKeyKZYJPHXBVZASAY-UHFFFAOYSA-N
XLogP2.42
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenyl) furan-2-carboxylate?
The IUPAC name of (2-methoxy-5-nitrophenyl) furan-2-carboxylate (CID 47098735) is (2-methoxy-5-nitrophenyl) furan-2-carboxylate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) furan-2-carboxylate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) furan-2-carboxylate is COc1ccc([N+](=O)[O-])cc1OC(=O)c1ccco1.
What is the InChIKey of (2-methoxy-5-nitrophenyl) furan-2-carboxylate?
The InChIKey is KZYJPHXBVZASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c1-17-9-5-4-8(13(15)16)7-11(9)19-12(14)10-3-2-6-18-10/h2-7H,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl) furan-2-carboxylate?
(2-methoxy-5-nitrophenyl) furan-2-carboxylate has a molecular weight of 263.21 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) furan-2-carboxylate is sourced from PubChem (CID 47098735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).