1-(4-nitrobenzoyl)indazole-3-carboxylic acid

C15H9N3O5 — CID 152737808

IUPAC1-(4-nitrobenzoyl)indazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C15H9N3O5/c19-14(9-5-7-10(8-6-9)18(22)23)17-12-4-2-1-3-11(12)13(16-17)15(20)21/h1-8H,(H,20,21)
InChIKeyZYYVTHCUTCLROE-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.33
Rot. Bonds3

About 1-(4-nitrobenzoyl)indazole-3-carboxylic acid

1-(4-nitrobenzoyl)indazole-3-carboxylic acid (PubChem CID 152737808) has the molecular formula C15H9N3O5 and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-(4-nitrobenzoyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitrobenzoyl)indazole-3-carboxylic acid
PubChem CID152737808
Molecular FormulaC15H9N3O5
Molecular Weight311.25 g/mol
Exact Mass311.05
IUPAC Name1-(4-nitrobenzoyl)indazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C15H9N3O5/c19-14(9-5-7-10(8-6-9)18(22)23)17-12-4-2-1-3-11(12)13(16-17)15(20)21/h1-8H,(H,20,21)
InChIKeyZYYVTHCUTCLROE-UHFFFAOYSA-N
XLogP2.33
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(4-nitrophenyl)indazole-1,3-dicarboxylic acid
CID 90824755
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
1-(4-tert-butylbenzoyl)indazole-3-carboxamide
CID 68638733
9-[1-(4-nitrophenyl)ethenyl]carbazole
CID 91555488
4-[1-(4-nitrobenzoyl)indol-3-yl]butanoic acid
CID 19101760
cesium;hydride;4-nitrobenzoic acid
CID 174438488
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrobenzoyl)indazole-3-carboxylic acid?
The IUPAC name of 1-(4-nitrobenzoyl)indazole-3-carboxylic acid (CID 152737808) is 1-(4-nitrobenzoyl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-nitrobenzoyl)indazole-3-carboxylic acid?
The canonical SMILES for 1-(4-nitrobenzoyl)indazole-3-carboxylic acid is O=C(O)c1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 1-(4-nitrobenzoyl)indazole-3-carboxylic acid?
The InChIKey is ZYYVTHCUTCLROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O5/c19-14(9-5-7-10(8-6-9)18(22)23)17-12-4-2-1-3-11(12)13(16-17)15(20)21/h1-8H,(H,20,21).
What are the key properties of 1-(4-nitrobenzoyl)indazole-3-carboxylic acid?
1-(4-nitrobenzoyl)indazole-3-carboxylic acid has a molecular weight of 311.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrobenzoyl)indazole-3-carboxylic acid is sourced from PubChem (CID 152737808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).