4-(furan-3-carbonylamino)-3-nitrobenzoic acid

C12H8N2O6 — CID 60844724

IUPAC4-(furan-3-carbonylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccoc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O6/c15-11(8-3-4-20-6-8)13-9-2-1-7(12(16)17)5-10(9)14(18)19/h1-6H,(H,13,15)(H,16,17)
InChIKeyROEPWTVNHCCTRG-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.14
Rot. Bonds4

About 4-(furan-3-carbonylamino)-3-nitrobenzoic acid

4-(furan-3-carbonylamino)-3-nitrobenzoic acid (PubChem CID 60844724) has the molecular formula C12H8N2O6 and a molecular weight of 276.20 g/mol. Its IUPAC name is 4-(furan-3-carbonylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(furan-3-carbonylamino)-3-nitrobenzoic acid
PubChem CID60844724
Molecular FormulaC12H8N2O6
Molecular Weight276.20 g/mol
Exact Mass276.04
IUPAC Name4-(furan-3-carbonylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccoc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O6/c15-11(8-3-4-20-6-8)13-9-2-1-7(12(16)17)5-10(9)14(18)19/h1-6H,(H,13,15)(H,16,17)
InChIKeyROEPWTVNHCCTRG-UHFFFAOYSA-N
XLogP2.14
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 60846126
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
N-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782409
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63021820
3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
CID 60846112
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-carbonylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(furan-3-carbonylamino)-3-nitrobenzoic acid (CID 60844724) is 4-(furan-3-carbonylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(furan-3-carbonylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(furan-3-carbonylamino)-3-nitrobenzoic acid is O=C(O)c1ccc(NC(=O)c2ccoc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(furan-3-carbonylamino)-3-nitrobenzoic acid?
The InChIKey is ROEPWTVNHCCTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6/c15-11(8-3-4-20-6-8)13-9-2-1-7(12(16)17)5-10(9)14(18)19/h1-6H,(H,13,15)(H,16,17).
What are the key properties of 4-(furan-3-carbonylamino)-3-nitrobenzoic acid?
4-(furan-3-carbonylamino)-3-nitrobenzoic acid has a molecular weight of 276.20 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-carbonylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 60844724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).