N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride

C18H15ClN4O6 — CID 44533512

IUPACN-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride
SMILESCOc1cc(C)nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc12.Cl
InChIInChI=1S/C18H14N4O6.ClH/c1-10-5-17(28-2)15-8-12(3-4-16(15)19-10)20-18(23)11-6-13(21(24)25)9-14(7-11)22(26)27;/h3-9H,1-2H3,(H,20,23);1H
InChIKeyKCSUHBJPYKRBMV-UHFFFAOYSA-N
MW418.79 g/mol
LogP4.04
Rot. Bonds5

About N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride

N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride (PubChem CID 44533512) has the molecular formula C18H15ClN4O6 and a molecular weight of 418.79 g/mol. Its IUPAC name is N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride
PubChem CID44533512
Molecular FormulaC18H15ClN4O6
Molecular Weight418.79 g/mol
Exact Mass418.07
IUPAC NameN-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride
SMILESCOc1cc(C)nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc12.Cl
InChIInChI=1S/C18H14N4O6.ClH/c1-10-5-17(28-2)15-8-12(3-4-16(15)19-10)20-18(23)11-6-13(21(24)25)9-14(7-11)22(26)27;/h3-9H,1-2H3,(H,20,23);1H
InChIKeyKCSUHBJPYKRBMV-UHFFFAOYSA-N
XLogP4.04
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
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 N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride?
The IUPAC name of N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride (CID 44533512) is N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride.
What is the SMILES notation for N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride?
The canonical SMILES for N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride is COc1cc(C)nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc12.Cl.
What is the InChIKey of N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride?
The InChIKey is KCSUHBJPYKRBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6.ClH/c1-10-5-17(28-2)15-8-12(3-4-16(15)19-10)20-18(23)11-6-13(21(24)25)9-14(7-11)22(26)27;/h3-9H,1-2H3,(H,20,23);1H.
What are the key properties of N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride?
N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride has a molecular weight of 418.79 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylquinolin-6-yl)-3,5-dinitrobenzamide;hydrochloride is sourced from PubChem (CID 44533512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).