4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid

C13H9NO5 — CID 6440938

IUPAC4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H9NO5/c15-13(16)10-4-1-9(2-5-10)3-6-11-7-8-12(19-11)14(17)18/h1-8H,(H,15,16)/b6-3+
InChIKeyNWSQQZAVPSDJIB-ZZXKWVIFSA-N
MW259.22 g/mol
LogP3.06
Rot. Bonds4

About 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid

4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid (PubChem CID 6440938) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
PubChem CID6440938
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H9NO5/c15-13(16)10-4-1-9(2-5-10)3-6-11-7-8-12(19-11)14(17)18/h1-8H,(H,15,16)/b6-3+
InChIKeyNWSQQZAVPSDJIB-ZZXKWVIFSA-N
XLogP3.06
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[2-(5-nitrofuran-2-yl)ethenyl]pyridine
CID 131848791
N-[2-(2-hydroxyethoxy)ethyl]-4-[2-(5-nitrofuran-2-yl)ethenyl]benzamide
CID 71395530
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
(E)-1-(4-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 9067378
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid
CID 19772703

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid (CID 6440938) is 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid?
The InChIKey is NWSQQZAVPSDJIB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9NO5/c15-13(16)10-4-1-9(2-5-10)3-6-11-7-8-12(19-11)14(17)18/h1-8H,(H,15,16)/b6-3+.
What are the key properties of 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid has a molecular weight of 259.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 6440938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).