4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid

C14H11N3O5 — CID 6899614

IUPAC4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H11N3O5/c18-14(19)10-3-5-11(6-4-10)16-15-9-1-2-12-7-8-13(22-12)17(20)21/h1-9,16H,(H,18,19)/b2-1+,15-9+
InChIKeyJBJXFVMXTOQXQK-WBTNUNKFSA-N
MW301.26 g/mol
LogP3.00
Rot. Bonds6

About 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid (PubChem CID 6899614) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid
PubChem CID6899614
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H11N3O5/c18-14(19)10-3-5-11(6-4-10)16-15-9-1-2-12-7-8-13(22-12)17(20)21/h1-9,16H,(H,18,19)/b2-1+,15-9+
InChIKeyJBJXFVMXTOQXQK-WBTNUNKFSA-N
XLogP3.00
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid (CID 6899614) is 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid?
The InChIKey is JBJXFVMXTOQXQK-WBTNUNKFSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-14(19)10-3-5-11(6-4-10)16-15-9-1-2-12-7-8-13(22-12)17(20)21/h1-9,16H,(H,18,19)/b2-1+,15-9+.
What are the key properties of 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid has a molecular weight of 301.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6899614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).