methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate

C15H19N3O6 — CID 47807821

IUPACmethyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC(C)CC(C)C1
InChIInChI=1S/C15H19N3O6/c1-9-4-10(2)8-16(7-9)14-12(15(19)24-3)5-11(17(20)21)6-13(14)18(22)23/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMAMSZBGKOKTDPE-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate

methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate (PubChem CID 47807821) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
PubChem CID47807821
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC(C)CC(C)C1
InChIInChI=1S/C15H19N3O6/c1-9-4-10(2)8-16(7-9)14-12(15(19)24-3)5-11(17(20)21)6-13(14)18(22)23/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMAMSZBGKOKTDPE-UHFFFAOYSA-N
XLogP2.77
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate
CID 7123098
methyl 2-(3-methylpiperazin-1-yl)-3,5-dinitrobenzoate;hydrochloride
CID 132794277
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 132593782
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
CID 47075128
(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
CID 100804852

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
The IUPAC name of methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate (CID 47807821) is methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
The canonical SMILES for methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC(C)CC(C)C1.
What is the InChIKey of methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
The InChIKey is MAMSZBGKOKTDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-9-4-10(2)8-16(7-9)14-12(15(19)24-3)5-11(17(20)21)6-13(14)18(22)23/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate has a molecular weight of 337.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate is sourced from PubChem (CID 47807821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).