ethyl 2-(6-nitroindazol-1-yl)acetate

C22H22N6O8 — CID 139049833

IUPACethyl 2-(6-nitroindazol-1-yl)acetate
SMILESCCOC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21.CCOC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/2C11H11N3O4/c2*1-2-18-11(15)7-13-10-5-9(14(16)17)4-3-8(10)6-12-13/h2*3-6H,2,7H2,1H3
InChIKeyTYRSPYOBGXCFAV-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.02
Rot. Bonds8

About ethyl 2-(6-nitroindazol-1-yl)acetate

ethyl 2-(6-nitroindazol-1-yl)acetate (PubChem CID 139049833) has the molecular formula C22H22N6O8 and a molecular weight of 498.45 g/mol. Its IUPAC name is ethyl 2-(6-nitroindazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-nitroindazol-1-yl)acetate
PubChem CID139049833
Molecular FormulaC22H22N6O8
Molecular Weight498.45 g/mol
Exact Mass498.15
IUPAC Nameethyl 2-(6-nitroindazol-1-yl)acetate
SMILESCCOC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21.CCOC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/2C11H11N3O4/c2*1-2-18-11(15)7-13-10-5-9(14(16)17)4-3-8(10)6-12-13/h2*3-6H,2,7H2,1H3
InChIKeyTYRSPYOBGXCFAV-UHFFFAOYSA-N
XLogP3.02
TPSA174.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 2-(1H-indazol-1-yl)acetate
CID 62140546
Methyl 2-[3-(3-nitrophenyl)indazol-1-yl]acetate
CID 73504139
ethyl 2-(6-amino-1H-indazol-1-yl)acetate
CID 11063932
2-(6-nitro-1H-indazol-1-yl)acetic acid
CID 20121146
methyl 2-(6-amino-1H-indazol-1-yl)acetate
CID 10798276
Ethyl 2-(5-nitroindazol-1-yl)acetate
CID 46934768
methyl 2-(6-nitro-1H-indazol-1-yl)acetate
CID 22060373
Ethyl 2-[4-(5-fluoro-1-methylindazol-6-yl)-3-propan-2-ylindazol-1-yl]acetate
CID 176376828
Ethyl 2-[4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetate
CID 176376855
Ethyl 2-[4-(5-fluoro-1-methylindazol-6-yl)-5-methylindazol-1-yl]acetate
CID 176376858
Ethyl 2-[4-(5-fluoro-1-methylindazol-6-yl)-3-methylindazol-1-yl]acetate
CID 176376910
Ethyl 2-[3-ethyl-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetate
CID 176376920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-nitroindazol-1-yl)acetate?
The IUPAC name of ethyl 2-(6-nitroindazol-1-yl)acetate (CID 139049833) is ethyl 2-(6-nitroindazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-nitroindazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-nitroindazol-1-yl)acetate is CCOC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21.CCOC(=O)Cn1ncc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-(6-nitroindazol-1-yl)acetate?
The InChIKey is TYRSPYOBGXCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11N3O4/c2*1-2-18-11(15)7-13-10-5-9(14(16)17)4-3-8(10)6-12-13/h2*3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(6-nitroindazol-1-yl)acetate?
ethyl 2-(6-nitroindazol-1-yl)acetate has a molecular weight of 498.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-nitroindazol-1-yl)acetate is sourced from PubChem (CID 139049833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).