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

C16H12BrN3O3 — CID 2346506

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O3/c17-11-6-2-4-8-13(11)18-14(21)9-23-16(22)15-10-5-1-3-7-12(10)19-20-15/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyXJRWQXNPKITWMU-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.12
Rot. Bonds4

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

[2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2346506) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2346506
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O3/c17-11-6-2-4-8-13(11)18-14(21)9-23-16(22)15-10-5-1-3-7-12(10)19-20-15/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyXJRWQXNPKITWMU-UHFFFAOYSA-N
XLogP3.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2346506) is [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is XJRWQXNPKITWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-11-6-2-4-8-13(11)18-14(21)9-23-16(22)15-10-5-1-3-7-12(10)19-20-15/h1-8H,9H2,(H,18,21)(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 374.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2346506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).