6-nitro-1-phenylindazole-3-carboxylic acid

C14H9N3O4 — CID 15175500

IUPAC6-nitro-1-phenylindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H9N3O4/c18-14(19)13-11-7-6-10(17(20)21)8-12(11)16(15-13)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKeyXSBZUCFTWCQFGV-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.63
Rot. Bonds3

About 6-nitro-1-phenylindazole-3-carboxylic acid

6-nitro-1-phenylindazole-3-carboxylic acid (PubChem CID 15175500) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 6-nitro-1-phenylindazole-3-carboxylic acid.

Molecular Properties

Compound Name6-nitro-1-phenylindazole-3-carboxylic acid
PubChem CID15175500
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name6-nitro-1-phenylindazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H9N3O4/c18-14(19)13-11-7-6-10(17(20)21)8-12(11)16(15-13)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKeyXSBZUCFTWCQFGV-UHFFFAOYSA-N
XLogP2.63
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-phenylindazole-3-carboxylic acid?
The IUPAC name of 6-nitro-1-phenylindazole-3-carboxylic acid (CID 15175500) is 6-nitro-1-phenylindazole-3-carboxylic acid.
What is the SMILES notation for 6-nitro-1-phenylindazole-3-carboxylic acid?
The canonical SMILES for 6-nitro-1-phenylindazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 6-nitro-1-phenylindazole-3-carboxylic acid?
The InChIKey is XSBZUCFTWCQFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-14(19)13-11-7-6-10(17(20)21)8-12(11)16(15-13)9-4-2-1-3-5-9/h1-8H,(H,18,19).
What are the key properties of 6-nitro-1-phenylindazole-3-carboxylic acid?
6-nitro-1-phenylindazole-3-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-phenylindazole-3-carboxylic acid is sourced from PubChem (CID 15175500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).