ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate

C10H9N3O5 — CID 19805529

IUPACethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C10H9N3O5/c1-2-18-10(15)12-6-4-3-5-7(13(16)17)8(6)9(14)11-12/h3-5H,2H2,1H3,(H,11,14)
InChIKeyNYJPGQMZDPBMKL-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.24
Rot. Bonds2

About ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate

ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate (PubChem CID 19805529) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate
PubChem CID19805529
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Nameethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate
SMILESCCOC(=O)n1[nH]c(=O)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C10H9N3O5/c1-2-18-10(15)12-6-4-3-5-7(13(16)17)8(6)9(14)11-12/h3-5H,2H2,1H3,(H,11,14)
InChIKeyNYJPGQMZDPBMKL-UHFFFAOYSA-N
XLogP1.24
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.24
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

ethyl 3-oxo-4-(pentylcarbamoyl)-2H-indazole-1-carboxylate
CID 14898749
ethyl 2-(3-bromo-4-nitroindazol-1-yl)acetate
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ethyl 2-methyl-3-nitrobenzoate
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ethyl 2-(4-nitro-1,2-benzothiazol-3-yl)acetate
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CID 115554038
ethyl 2-(2-amino-3-nitrophenyl)propanoate
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2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
CID 57426202
ethyl 2-(2,6-dinitroanilino)acetate
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ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate?
The IUPAC name of ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate (CID 19805529) is ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate.
What is the SMILES notation for ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate?
The canonical SMILES for ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate is CCOC(=O)n1[nH]c(=O)c2c([N+](=O)[O-])cccc21.
What is the InChIKey of ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate?
The InChIKey is NYJPGQMZDPBMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-2-18-10(15)12-6-4-3-5-7(13(16)17)8(6)9(14)11-12/h3-5H,2H2,1H3,(H,11,14).
What are the key properties of ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate?
ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate is sourced from PubChem (CID 19805529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).