ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate

C17H13N3O5 — CID 56680167

IUPACethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C17H13N3O5/c1-2-25-17(22)15-13-8-3-4-9-14(13)19(18-15)16(21)11-6-5-7-12(10-11)20(23)24/h3-10H,2H2,1H3
InChIKeyMLZMOVDZLKAKBX-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.81
Rot. Bonds4

About ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate

ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate (PubChem CID 56680167) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate
PubChem CID56680167
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Nameethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C17H13N3O5/c1-2-25-17(22)15-13-8-3-4-9-14(13)19(18-15)16(21)11-6-5-7-12(10-11)20(23)24/h3-10H,2H2,1H3
InChIKeyMLZMOVDZLKAKBX-UHFFFAOYSA-N
XLogP2.81
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate (CID 56680167) is ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate is CCOC(=O)c1nn(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate?
The InChIKey is MLZMOVDZLKAKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-2-25-17(22)15-13-8-3-4-9-14(13)19(18-15)16(21)11-6-5-7-12(10-11)20(23)24/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate?
ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate is sourced from PubChem (CID 56680167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).