N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide

C17H12N4O5 — CID 5213337

IUPACN-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1
InChIInChI=1S/C17H12N4O5/c1-10-4-6-11(7-5-10)17(22)19-16-14(21(25)26)9-13(20(23)24)12-3-2-8-18-15(12)16/h2-9H,1H3,(H,19,22)
InChIKeyCFBDDCJECIJDLI-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.61
Rot. Bonds4

About N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide

N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide (PubChem CID 5213337) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide
PubChem CID5213337
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC NameN-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1
InChIInChI=1S/C17H12N4O5/c1-10-4-6-11(7-5-10)17(22)19-16-14(21(25)26)9-13(20(23)24)12-3-2-8-18-15(12)16/h2-9H,1H3,(H,19,22)
InChIKeyCFBDDCJECIJDLI-UHFFFAOYSA-N
XLogP3.61
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(3,4-dichlorophenyl)-3-(5,7-dinitroquinolin-8-yl)urea
CID 5213330
3-[(5,7-dinitroquinolin-8-yl)amino]benzoate
CID 7233041
7-methyl-5-nitroquinoline
CID 137347294
N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methylphenyl)methyl]pentanamide
CID 46499581
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469
N-(3-hydroxy-2-pyridinyl)-4-methylbenzamide
CID 25342946
N-(5-methyl-2-pyridinyl)-3-[(5-nitroquinolin-8-yl)amino]propanamide
CID 133301195
7-bromo-5-nitroquinolin-8-ol
CID 14125599
3-methyl-N-[4-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]-4-nitrobenzamide
CID 8606712
2-(5-chloro-7-iodoquinolin-8-yl)oxy-N-(4-methyl-2-nitrophenyl)acetamide
CID 24578657
N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 18847586
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide?
The IUPAC name of N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide (CID 5213337) is N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide.
What is the SMILES notation for N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide?
The canonical SMILES for N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1.
What is the InChIKey of N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide?
The InChIKey is CFBDDCJECIJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5/c1-10-4-6-11(7-5-10)17(22)19-16-14(21(25)26)9-13(20(23)24)12-3-2-8-18-15(12)16/h2-9H,1H3,(H,19,22).
What are the key properties of N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide?
N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide has a molecular weight of 352.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dinitroquinolin-8-yl)-4-methylbenzamide is sourced from PubChem (CID 5213337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).