ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline

C21H20N4O4 — CID 158247616

IUPACethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline
SMILESCCOC(=O)CCn1ncc2cc([N+](=O)[O-])ccc21.c1ccc2ncccc2c1
InChIInChI=1S/C12H13N3O4.C9H7N/c1-2-19-12(16)5-6-14-11-4-3-10(15(17)18)7-9(11)8-13-14;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-8H,2,5-6H2,1H3;1-7H
InChIKeyGGHXQKDHCWTGNL-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.13
Rot. Bonds5

About ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline

ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline (PubChem CID 158247616) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline.

Molecular Properties

Compound Nameethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline
PubChem CID158247616
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline
SMILESCCOC(=O)CCn1ncc2cc([N+](=O)[O-])ccc21.c1ccc2ncccc2c1
InChIInChI=1S/C12H13N3O4.C9H7N/c1-2-19-12(16)5-6-14-11-4-3-10(15(17)18)7-9(11)8-13-14;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-8H,2,5-6H2,1H3;1-7H
InChIKeyGGHXQKDHCWTGNL-UHFFFAOYSA-N
XLogP4.13
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.13
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 3-(5-nitroindazol-1-yl)propanoate;quinoline?
The IUPAC name of ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline (CID 158247616) is ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline.
What is the SMILES notation for ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline?
The canonical SMILES for ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline is CCOC(=O)CCn1ncc2cc([N+](=O)[O-])ccc21.c1ccc2ncccc2c1.
What is the InChIKey of ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline?
The InChIKey is GGHXQKDHCWTGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4.C9H7N/c1-2-19-12(16)5-6-14-11-4-3-10(15(17)18)7-9(11)8-13-14;1-2-6-9-8(4-1)5-3-7-10-9/h3-4,7-8H,2,5-6H2,1H3;1-7H.
What are the key properties of ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline?
ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline has a molecular weight of 392.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline is sourced from PubChem (CID 158247616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).