2,5-dinitro-3H-1-benzofuran-2-carboxylic acid

C9H6N2O7 — CID 152563895

IUPAC2,5-dinitro-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C9H6N2O7/c12-8(13)9(11(16)17)4-5-3-6(10(14)15)1-2-7(5)18-9/h1-3H,4H2,(H,12,13)
InChIKeyYQBLGXZBHPEPJI-UHFFFAOYSA-N
MW254.15 g/mol
LogP0.59
Rot. Bonds3

About 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid

2,5-dinitro-3H-1-benzofuran-2-carboxylic acid (PubChem CID 152563895) has the molecular formula C9H6N2O7 and a molecular weight of 254.15 g/mol. Its IUPAC name is 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name2,5-dinitro-3H-1-benzofuran-2-carboxylic acid
PubChem CID152563895
Molecular FormulaC9H6N2O7
Molecular Weight254.15 g/mol
Exact Mass254.02
IUPAC Name2,5-dinitro-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C9H6N2O7/c12-8(13)9(11(16)17)4-5-3-6(10(14)15)1-2-7(5)18-9/h1-3H,4H2,(H,12,13)
InChIKeyYQBLGXZBHPEPJI-UHFFFAOYSA-N
XLogP0.59
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
CID 102583772
N-[(2-methyl-5-nitro-3H-1-benzofuran-2-yl)methyl]-N-propylpropan-1-amine
CID 135004711
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
CID 82046102
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796
(NE)-N-(5-nitro-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 122491074
1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 58199306
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269

Frequently Asked Questions

What is the IUPAC name of 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid (CID 152563895) is 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid is O=C(O)C1([N+](=O)[O-])Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is YQBLGXZBHPEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O7/c12-8(13)9(11(16)17)4-5-3-6(10(14)15)1-2-7(5)18-9/h1-3H,4H2,(H,12,13).
What are the key properties of 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid?
2,5-dinitro-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 254.15 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitro-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 152563895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).