[2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

C16H12N4O5 — CID 4296334

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O5/c21-14(17-10-5-7-11(8-6-10)20(23)24)9-25-16(22)15-12-3-1-2-4-13(12)18-19-15/h1-8H,9H2,(H,17,21)(H,18,19)
InChIKeyKMAJRGJBFOTMBZ-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.27
Rot. Bonds5

About [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 4296334) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID4296334
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O5/c21-14(17-10-5-7-11(8-6-10)20(23)24)9-25-16(22)15-12-3-1-2-4-13(12)18-19-15/h1-8H,9H2,(H,17,21)(H,18,19)
InChIKeyKMAJRGJBFOTMBZ-UHFFFAOYSA-N
XLogP2.27
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 4296334) is [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is KMAJRGJBFOTMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c21-14(17-10-5-7-11(8-6-10)20(23)24)9-25-16(22)15-12-3-1-2-4-13(12)18-19-15/h1-8H,9H2,(H,17,21)(H,18,19).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 4296334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).