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

C11H6NO5- — CID 4616197

IUPAC5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)/p-1
InChIKeyFXZTYDPWMQBTDH-UHFFFAOYSA-M
MW232.17 g/mol
LogP1.22
Rot. Bonds3

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

5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 4616197) has the molecular formula C11H6NO5- and a molecular weight of 232.17 g/mol. Its IUPAC name is 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID4616197
Molecular FormulaC11H6NO5-
Molecular Weight232.17 g/mol
Exact Mass232.03
IUPAC Name5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)/p-1
InChIKeyFXZTYDPWMQBTDH-UHFFFAOYSA-M
XLogP1.22
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 51.22
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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Related Compounds

5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
trimethyl-[(E)-1-[5-(4-nitrophenyl)furan-2-yl]prop-1-enyl]silane
CID 177431636
N-(3,3-diphenylpropyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 2480078
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265
5-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 7962022
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
N-(3-chlorophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 773409
[(1R)-2-oxocyclohexyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355829

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of 5-(4-nitrophenyl)furan-2-carboxylate (CID 4616197) is 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for 5-(4-nitrophenyl)furan-2-carboxylate is O=C([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is FXZTYDPWMQBTDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)/p-1.
What are the key properties of 5-(4-nitrophenyl)furan-2-carboxylate?
5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 232.17 g/mol, XLogP of 1.22, 3 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-carboxylate is sourced from PubChem (CID 4616197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).