quinolin-8-yl 2,5-dinitrobenzoate

C16H9N3O6 — CID 3124826

IUPACquinolin-8-yl 2,5-dinitrobenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9N3O6/c20-16(12-9-11(18(21)22)6-7-13(12)19(23)24)25-14-5-1-3-10-4-2-8-17-15(10)14/h1-9H
InChIKeyCBGRBPQXTWXZFG-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.27
Rot. Bonds4

About quinolin-8-yl 2,5-dinitrobenzoate

quinolin-8-yl 2,5-dinitrobenzoate (PubChem CID 3124826) has the molecular formula C16H9N3O6 and a molecular weight of 339.26 g/mol. Its IUPAC name is quinolin-8-yl 2,5-dinitrobenzoate.

Molecular Properties

Compound Namequinolin-8-yl 2,5-dinitrobenzoate
PubChem CID3124826
Molecular FormulaC16H9N3O6
Molecular Weight339.26 g/mol
Exact Mass339.05
IUPAC Namequinolin-8-yl 2,5-dinitrobenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9N3O6/c20-16(12-9-11(18(21)22)6-7-13(12)19(23)24)25-14-5-1-3-10-4-2-8-17-15(10)14/h1-9H
InChIKeyCBGRBPQXTWXZFG-UHFFFAOYSA-N
XLogP3.27
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.27
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

8-(2,4-dinitrophenoxy)quinoline
CID 1422298
quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261830
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
quinolin-8-yl N-(2-chloro-4-nitrophenyl)carbamate
CID 3325458
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
quinolin-8-yl N-(4-chloro-3-nitrophenyl)carbamate
CID 5141993
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
8-[(6-chloro-3-nitro-2-pyridinyl)oxy]quinoline
CID 61057607
6,8-dinitroquinoline
CID 11106850
quinolin-8-yl 2-ethenylbenzoate
CID 162003110
quinolin-8-yl 1-hydroxynaphthalene-2-carboxylate
CID 90474305
benzoyl 2,5-dinitrobenzoate
CID 134916365

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2,5-dinitrobenzoate?
The IUPAC name of quinolin-8-yl 2,5-dinitrobenzoate (CID 3124826) is quinolin-8-yl 2,5-dinitrobenzoate.
What is the SMILES notation for quinolin-8-yl 2,5-dinitrobenzoate?
The canonical SMILES for quinolin-8-yl 2,5-dinitrobenzoate is O=C(Oc1cccc2cccnc12)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of quinolin-8-yl 2,5-dinitrobenzoate?
The InChIKey is CBGRBPQXTWXZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O6/c20-16(12-9-11(18(21)22)6-7-13(12)19(23)24)25-14-5-1-3-10-4-2-8-17-15(10)14/h1-9H.
What are the key properties of quinolin-8-yl 2,5-dinitrobenzoate?
quinolin-8-yl 2,5-dinitrobenzoate has a molecular weight of 339.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2,5-dinitrobenzoate is sourced from PubChem (CID 3124826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).