2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid

C12H9N3O5 — CID 3584414

IUPAC2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O5/c16-12(17)9-3-1-2-4-10(9)14-13-7-8-5-6-11(20-8)15(18)19/h1-7,14H,(H,16,17)
InChIKeyDWNGCZAYWJSUBG-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.33
Rot. Bonds5

About 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid

2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 3584414) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID3584414
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O5/c16-12(17)9-3-1-2-4-10(9)14-13-7-8-5-6-11(20-8)15(18)19/h1-7,14H,(H,16,17)
InChIKeyDWNGCZAYWJSUBG-UHFFFAOYSA-N
XLogP2.33
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'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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Related Compounds

2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoate
CID 7441988
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyridin-2-amine
CID 5339902
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
N-[(5-nitrofuran-2-yl)methylideneamino]-3-phenylpropanamide
CID 913455
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylsulfanylacetamide
CID 100801815
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
2-[2-[(4-bromophenyl)methylidene]hydrazinyl]benzoic acid
CID 3905063
[(E)-(5-nitrofuran-2-yl)methylideneamino]urea;phosphoric acid
CID 139205306
2-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 3430896
4-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinolin-2-amine
CID 6248090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid (CID 3584414) is 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccccc1NN=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is DWNGCZAYWJSUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-12(17)9-3-1-2-4-10(9)14-13-7-8-5-6-11(20-8)15(18)19/h1-7,14H,(H,16,17).
What are the key properties of 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid?
2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 275.22 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 3584414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).