methyl 5-(4-nitrophenyl)furan-2-carboxylate

C12H9NO5 — CID 7691591

IUPACmethyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H9NO5/c1-17-12(14)11-7-6-10(18-11)8-2-4-9(5-3-8)13(15)16/h2-7H,1H3
InChIKeyWFFHFIBOJVZYJD-UHFFFAOYSA-N
MW247.21 g/mol
LogP2.64
Rot. Bonds3

About methyl 5-(4-nitrophenyl)furan-2-carboxylate

methyl 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7691591) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is methyl 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7691591
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Namemethyl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H9NO5/c1-17-12(14)11-7-6-10(18-11)8-2-4-9(5-3-8)13(15)16/h2-7H,1H3
InChIKeyWFFHFIBOJVZYJD-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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 methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(4-nitrophenyl)furan-2-carboxylate (CID 7691591) is methyl 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(4-nitrophenyl)furan-2-carboxylate is COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of methyl 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is WFFHFIBOJVZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-17-12(14)11-7-6-10(18-11)8-2-4-9(5-3-8)13(15)16/h2-7H,1H3.
What are the key properties of methyl 5-(4-nitrophenyl)furan-2-carboxylate?
methyl 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 247.21 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7691591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).