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

C16H11BrN4O5 — CID 35974949

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H11BrN4O5/c17-11-7-9(21(24)25)5-6-13(11)18-14(22)8-26-16(23)15-10-3-1-2-4-12(10)19-20-15/h1-7H,8H2,(H,18,22)(H,19,20)
InChIKeyIGAXXFUNMWSGGF-UHFFFAOYSA-N
MW419.19 g/mol
LogP3.03
Rot. Bonds5

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

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 35974949) has the molecular formula C16H11BrN4O5 and a molecular weight of 419.19 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID35974949
Molecular FormulaC16H11BrN4O5
Molecular Weight419.19 g/mol
Exact Mass417.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H11BrN4O5/c17-11-7-9(21(24)25)5-6-13(11)18-14(22)8-26-16(23)15-10-3-1-2-4-12(10)19-20-15/h1-7H,8H2,(H,18,22)(H,19,20)
InChIKeyIGAXXFUNMWSGGF-UHFFFAOYSA-N
XLogP3.03
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 53.03
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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Related Compounds

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
CID 4676467
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55485291
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540932
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31668808
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516989
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate
CID 23993278
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682
dimethyl 2-[[2-(1H-indazole-3-carbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2534710
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 23852012

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 35974949) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is IGAXXFUNMWSGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O5/c17-11-7-9(21(24)25)5-6-13(11)18-14(22)8-26-16(23)15-10-3-1-2-4-12(10)19-20-15/h1-7H,8H2,(H,18,22)(H,19,20).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 419.19 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 35974949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).