4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide

C17H12N4O5 — CID 2857606

IUPAC4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3ncccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O5/c1-10-15(20(23)24)8-12(9-16(10)21(25)26)17(22)19-13-4-5-14-11(7-13)3-2-6-18-14/h2-9H,1H3,(H,19,22)
InChIKeyKXXJVFMPAXUEPZ-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.61
Rot. Bonds4

About 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide

4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide (PubChem CID 2857606) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide
PubChem CID2857606
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3ncccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O5/c1-10-15(20(23)24)8-12(9-16(10)21(25)26)17(22)19-13-4-5-14-11(7-13)3-2-6-18-14/h2-9H,1H3,(H,19,22)
InChIKeyKXXJVFMPAXUEPZ-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide (CID 2857606) is 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc3ncccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide?
The InChIKey is KXXJVFMPAXUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5/c1-10-15(20(23)24)8-12(9-16(10)21(25)26)17(22)19-13-4-5-14-11(7-13)3-2-6-18-14/h2-9H,1H3,(H,19,22).
What are the key properties of 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide?
4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide 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 4-methyl-3,5-dinitro-N-quinolin-6-ylbenzamide is sourced from PubChem (CID 2857606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).