2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium

C16H12N2O5 — CID 71412897

IUPAC2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium
SMILESO=C(O)c1ccccc1[N+](=O)[O-].[O-][n+]1ccc2ccccc2c1
InChIInChI=1S/C9H7NO.C7H5NO4/c11-10-6-5-8-3-1-2-4-9(8)7-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-7H;1-4H,(H,9,10)
InChIKeyWQAFAZLIVCPPJA-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.77
Rot. Bonds2

About 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium

2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium (PubChem CID 71412897) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium
PubChem CID71412897
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium
SMILESO=C(O)c1ccccc1[N+](=O)[O-].[O-][n+]1ccc2ccccc2c1
InChIInChI=1S/C9H7NO.C7H5NO4/c11-10-6-5-8-3-1-2-4-9(8)7-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-7H;1-4H,(H,9,10)
InChIKeyWQAFAZLIVCPPJA-UHFFFAOYSA-N
XLogP2.77
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium?
The IUPAC name of 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium (CID 71412897) is 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium?
The canonical SMILES for 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium is O=C(O)c1ccccc1[N+](=O)[O-].[O-][n+]1ccc2ccccc2c1.
What is the InChIKey of 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium?
The InChIKey is WQAFAZLIVCPPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C7H5NO4/c11-10-6-5-8-3-1-2-4-9(8)7-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-7H;1-4H,(H,9,10).
What are the key properties of 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium?
2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium has a molecular weight of 312.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzoic acid;2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 71412897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).