2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid

C13H10N2O6 — CID 16775849

IUPAC2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid
SMILESCc1ccoc1C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H10N2O6/c1-7-4-5-21-11(7)12(16)14-10-3-2-8(15(19)20)6-9(10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyZTJNBWMOFFBKAY-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid

2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid (PubChem CID 16775849) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid
PubChem CID16775849
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid
SMILESCc1ccoc1C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H10N2O6/c1-7-4-5-21-11(7)12(16)14-10-3-2-8(15(19)20)6-9(10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
InChIKeyZTJNBWMOFFBKAY-UHFFFAOYSA-N
XLogP2.45
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.45
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

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2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
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5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
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2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
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5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404
2-[(2-bromo-4-fluorobenzoyl)amino]-5-nitrobenzoic acid
CID 16771403
2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
CID 63110771
2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid
CID 22303379
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid (CID 16775849) is 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid is Cc1ccoc1C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid?
The InChIKey is ZTJNBWMOFFBKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c1-7-4-5-21-11(7)12(16)14-10-3-2-8(15(19)20)6-9(10)13(17)18/h2-6H,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid?
2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid has a molecular weight of 290.23 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 16775849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).