3-[(5,7-dinitroquinolin-8-yl)amino]benzoate

C16H9N4O6- — CID 7233041

IUPAC3-[(5,7-dinitroquinolin-8-yl)amino]benzoate
SMILESO=C([O-])c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1
InChIInChI=1S/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)15/h1-8,18H,(H,21,22)/p-1
InChIKeyYLZGNCPGJRPFQG-UHFFFAOYSA-M
MW353.27 g/mol
LogP2.16
Rot. Bonds5

About 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate

3-[(5,7-dinitroquinolin-8-yl)amino]benzoate (PubChem CID 7233041) has the molecular formula C16H9N4O6- and a molecular weight of 353.27 g/mol. Its IUPAC name is 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate.

Molecular Properties

Compound Name3-[(5,7-dinitroquinolin-8-yl)amino]benzoate
PubChem CID7233041
Molecular FormulaC16H9N4O6-
Molecular Weight353.27 g/mol
Exact Mass353.05
IUPAC Name3-[(5,7-dinitroquinolin-8-yl)amino]benzoate
SMILESO=C([O-])c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1
InChIInChI=1S/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)15/h1-8,18H,(H,21,22)/p-1
InChIKeyYLZGNCPGJRPFQG-UHFFFAOYSA-M
XLogP2.16
TPSA151.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide
CID 5213337
1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea
CID 5213330
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
7-bromo-5-nitroquinolin-8-ol
CID 14125599
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide
CID 137172039
N-(3-chlorophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 2373932
(4-methoxyphenyl)-[3-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 22724521
N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]-3-nitrobenzamide
CID 137172037
5-(difluoromethyl)-7-nitroquinolin-8-ol
CID 171471368
N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 22706673
4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide
CID 83165202

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate?
The IUPAC name of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate (CID 7233041) is 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate.
What is the SMILES notation for 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate?
The canonical SMILES for 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate is O=C([O-])c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1.
What is the InChIKey of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate?
The InChIKey is YLZGNCPGJRPFQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)15/h1-8,18H,(H,21,22)/p-1.
What are the key properties of 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate?
3-[(5,7-dinitroquinolin-8-yl)amino]benzoate has a molecular weight of 353.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dinitroquinolin-8-yl)amino]benzoate is sourced from PubChem (CID 7233041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).