quinolin-8-ylmethyl 3,5-dinitrobenzoate

C17H11N3O6 — CID 46844916

IUPACquinolin-8-ylmethyl 3,5-dinitrobenzoate
SMILESO=C(OCc1cccc2cccnc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O6/c21-17(13-7-14(19(22)23)9-15(8-13)20(24)25)26-10-12-4-1-3-11-5-2-6-18-16(11)12/h1-9H,10H2
InChIKeyAIFPLUZAZAEZAZ-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.41
Rot. Bonds5

About quinolin-8-ylmethyl 3,5-dinitrobenzoate

quinolin-8-ylmethyl 3,5-dinitrobenzoate (PubChem CID 46844916) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is quinolin-8-ylmethyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Namequinolin-8-ylmethyl 3,5-dinitrobenzoate
PubChem CID46844916
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Namequinolin-8-ylmethyl 3,5-dinitrobenzoate
SMILESO=C(OCc1cccc2cccnc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O6/c21-17(13-7-14(19(22)23)9-15(8-13)20(24)25)26-10-12-4-1-3-11-5-2-6-18-16(11)12/h1-9H,10H2
InChIKeyAIFPLUZAZAEZAZ-UHFFFAOYSA-N
XLogP3.41
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.41
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 quinolin-8-ylmethyl 3,5-dinitrobenzoate?
The IUPAC name of quinolin-8-ylmethyl 3,5-dinitrobenzoate (CID 46844916) is quinolin-8-ylmethyl 3,5-dinitrobenzoate.
What is the SMILES notation for quinolin-8-ylmethyl 3,5-dinitrobenzoate?
The canonical SMILES for quinolin-8-ylmethyl 3,5-dinitrobenzoate is O=C(OCc1cccc2cccnc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of quinolin-8-ylmethyl 3,5-dinitrobenzoate?
The InChIKey is AIFPLUZAZAEZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6/c21-17(13-7-14(19(22)23)9-15(8-13)20(24)25)26-10-12-4-1-3-11-5-2-6-18-16(11)12/h1-9H,10H2.
What are the key properties of quinolin-8-ylmethyl 3,5-dinitrobenzoate?
quinolin-8-ylmethyl 3,5-dinitrobenzoate has a molecular weight of 353.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl 3,5-dinitrobenzoate is sourced from PubChem (CID 46844916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).