(3S)-4-nitro-3H-indazole-3-carboxylic acid

C8H5N3O4 — CID 97056358

IUPAC(3S)-4-nitro-3H-indazole-3-carboxylic acid
SMILESO=C(O)[C@H]1N=Nc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H5N3O4/c12-8(13)7-6-4(9-10-7)2-1-3-5(6)11(14)15/h1-3,7H,(H,12,13)/t7-/m0/s1
InChIKeyLLOPTUDQPHNEQR-ZETCQYMHSA-N
MW207.15 g/mol
LogP1.82
Rot. Bonds2

About (3S)-4-nitro-3H-indazole-3-carboxylic acid

(3S)-4-nitro-3H-indazole-3-carboxylic acid (PubChem CID 97056358) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is (3S)-4-nitro-3H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-nitro-3H-indazole-3-carboxylic acid
PubChem CID97056358
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name(3S)-4-nitro-3H-indazole-3-carboxylic acid
SMILESO=C(O)[C@H]1N=Nc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H5N3O4/c12-8(13)7-6-4(9-10-7)2-1-3-5(6)11(14)15/h1-3,7H,(H,12,13)/t7-/m0/s1
InChIKeyLLOPTUDQPHNEQR-ZETCQYMHSA-N
XLogP1.82
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.82
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-nitro-3H-indazole-3-carboxylic acid?
The IUPAC name of (3S)-4-nitro-3H-indazole-3-carboxylic acid (CID 97056358) is (3S)-4-nitro-3H-indazole-3-carboxylic acid.
What is the SMILES notation for (3S)-4-nitro-3H-indazole-3-carboxylic acid?
The canonical SMILES for (3S)-4-nitro-3H-indazole-3-carboxylic acid is O=C(O)[C@H]1N=Nc2cccc([N+](=O)[O-])c21.
What is the InChIKey of (3S)-4-nitro-3H-indazole-3-carboxylic acid?
The InChIKey is LLOPTUDQPHNEQR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-8(13)7-6-4(9-10-7)2-1-3-5(6)11(14)15/h1-3,7H,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-4-nitro-3H-indazole-3-carboxylic acid?
(3S)-4-nitro-3H-indazole-3-carboxylic acid has a molecular weight of 207.15 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-nitro-3H-indazole-3-carboxylic acid is sourced from PubChem (CID 97056358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).