2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid

C9H7NO6 — CID 23512976

IUPAC2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1CC(O)O2
InChIInChI=1S/C9H7NO6/c11-7-3-5-4(9(12)13)1-2-6(10(14)15)8(5)16-7/h1-2,7,11H,3H2,(H,12,13)
InChIKeyQPBXNGDDQVGOFF-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.55
Rot. Bonds2

About 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid

2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid (PubChem CID 23512976) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid
PubChem CID23512976
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c2c1CC(O)O2
InChIInChI=1S/C9H7NO6/c11-7-3-5-4(9(12)13)1-2-6(10(14)15)8(5)16-7/h1-2,7,11H,3H2,(H,12,13)
InChIKeyQPBXNGDDQVGOFF-UHFFFAOYSA-N
XLogP0.55
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.55
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

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
sodium 6-carboxy-2,3-dinitrophenolate
CID 131712682
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
benzene;2-nitrobenzoic acid
CID 19891435
4-carboxy-3-nitrophenolate
CID 54708016
3-fluoro-4-nitro-2-phosphanylbenzoic acid
CID 163242077
2-chloro-3-fluoro-4-nitrobenzoic acid
CID 119001973
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
2-hydroxy-4-nitro-3-[(2S)-5-oxopyrrolidin-2-yl]benzoic acid
CID 131872084

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid (CID 23512976) is 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2c1CC(O)O2.
What is the InChIKey of 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The InChIKey is QPBXNGDDQVGOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO6/c11-7-3-5-4(9(12)13)1-2-6(10(14)15)8(5)16-7/h1-2,7,11H,3H2,(H,12,13).
What are the key properties of 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid?
2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid has a molecular weight of 225.16 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-nitro-2,3-dihydro-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 23512976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).