3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid

C15H11N3O4 — CID 39219096

IUPAC3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1n[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C15H11N3O4/c1-8-5-6-9(18(21)22)7-11(8)14-13-10(15(19)20)3-2-4-12(13)16-17-14/h2-7H,1H3,(H,16,17)(H,19,20)
InChIKeyPHCASQVCRXYDKZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.14
Rot. Bonds3

About 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid

3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid (PubChem CID 39219096) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid
PubChem CID39219096
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1n[nH]c2cccc(C(=O)O)c12
InChIInChI=1S/C15H11N3O4/c1-8-5-6-9(18(21)22)7-11(8)14-13-10(15(19)20)3-2-4-12(13)16-17-14/h2-7H,1H3,(H,16,17)(H,19,20)
InChIKeyPHCASQVCRXYDKZ-UHFFFAOYSA-N
XLogP3.14
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid?
The IUPAC name of 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid (CID 39219096) is 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid?
The canonical SMILES for 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1-c1n[nH]c2cccc(C(=O)O)c12.
What is the InChIKey of 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid?
The InChIKey is PHCASQVCRXYDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-8-5-6-9(18(21)22)7-11(8)14-13-10(15(19)20)3-2-4-12(13)16-17-14/h2-7H,1H3,(H,16,17)(H,19,20).
What are the key properties of 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid?
3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid is sourced from PubChem (CID 39219096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).