4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid

C14H10N4O7 — CID 6881729

IUPAC4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H10N4O7/c19-12(16-9-3-1-8(2-4-9)14(21)22)13(20)17-15-7-10-5-6-11(25-10)18(23)24/h1-7H,(H,16,19)(H,17,20)(H,21,22)/b15-7+
InChIKeyRNLCIEBMEQDTCS-VIZOYTHASA-N
MW346.26 g/mol
LogP0.97
Rot. Bonds5

About 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid

4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid (PubChem CID 6881729) has the molecular formula C14H10N4O7 and a molecular weight of 346.26 g/mol. Its IUPAC name is 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid
PubChem CID6881729
Molecular FormulaC14H10N4O7
Molecular Weight346.26 g/mol
Exact Mass346.05
IUPAC Name4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H10N4O7/c19-12(16-9-3-1-8(2-4-9)14(21)22)13(20)17-15-7-10-5-6-11(25-10)18(23)24/h1-7H,(H,16,19)(H,17,20)(H,21,22)/b15-7+
InChIKeyRNLCIEBMEQDTCS-VIZOYTHASA-N
XLogP0.97
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

4-[(2E)-2-[(E)-3-(5-nitro-2-furyl)prop-2-enylidene]hydrazino]benzoic acid
CID 6899614
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
2-[(4-methylphenyl)amino]-N'-[(5-nitro-2-furyl)methylene]acetohydrazide
CID 5392442
4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 6006293
2-anilino-N'-({5-nitro-2-furyl}methylene)acetohydrazide
CID 9564693
N-(4-{[2-({5-nitro-2-furyl}methylene)hydrazino]carbonyl}phenyl)butanamide
CID 9635063
4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 118733694
4-(dimethylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 9689992
4-nitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 6899330
4-amino-N-[(E)-(5-nitro-2-furyl)methyleneamino]benzamide
CID 6909762
N-[(5-nitro-2-furyl)methyleneamino]-2-(4-nitrophenyl)acetamide
CID 9624557
2-fluoro-N-({N'-[(E)-(5-nitrofuran-2-yl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 9643314

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid (CID 6881729) is 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid is O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
The InChIKey is RNLCIEBMEQDTCS-VIZOYTHASA-N. The full InChI is InChI=1S/C14H10N4O7/c19-12(16-9-3-1-8(2-4-9)14(21)22)13(20)17-15-7-10-5-6-11(25-10)18(23)24/h1-7H,(H,16,19)(H,17,20)(H,21,22)/b15-7+.
What are the key properties of 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid has a molecular weight of 346.26 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 6881729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).