2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid

C13H9NO5 — CID 3152518

IUPAC2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C=C[N+](=O)[O-])o1
InChIInChI=1S/C13H9NO5/c15-13(16)11-4-2-1-3-10(11)12-6-5-9(19-12)7-8-14(17)18/h1-8H,(H,15,16)
InChIKeySVEXRFQKTCOOPK-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.89
Rot. Bonds4

About 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid

2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid (PubChem CID 3152518) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
PubChem CID3152518
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C=C[N+](=O)[O-])o1
InChIInChI=1S/C13H9NO5/c15-13(16)11-4-2-1-3-10(11)12-6-5-9(19-12)7-8-14(17)18/h1-8H,(H,15,16)
InChIKeySVEXRFQKTCOOPK-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid
CID 2978582
2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608
2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 124660554
2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid
CID 21381822
2-(2-bromo-4-methylphenyl)-5-(2-nitroethenyl)furan
CID 898866
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
2-[5-(2-aminoethyl)furan-2-yl]benzoic acid
CID 170888008
2-[[(Z)-2-nitroethenyl]amino]benzoic acid
CID 5290686
6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736351
2-[5-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126370643
2-methyl-5-(2-nitroethenyl)furan
CID 538006

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid (CID 3152518) is 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(C=C[N+](=O)[O-])o1.
What is the InChIKey of 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid?
The InChIKey is SVEXRFQKTCOOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-13(16)11-4-2-1-3-10(11)12-6-5-9(19-12)7-8-14(17)18/h1-8H,(H,15,16).
What are the key properties of 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid?
2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid has a molecular weight of 259.22 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 3152518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).