methyl 3,5-dinitro-2-piperidin-1-ylbenzoate

C13H15N3O6 — CID 132593444

IUPACmethyl 3,5-dinitro-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1
InChIInChI=1S/C13H15N3O6/c1-22-13(17)10-7-9(15(18)19)8-11(16(20)21)12(10)14-5-3-2-4-6-14/h7-8H,2-6H2,1H3
InChIKeyJKNYDUGUHWGVRR-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.28
Rot. Bonds4

About methyl 3,5-dinitro-2-piperidin-1-ylbenzoate

methyl 3,5-dinitro-2-piperidin-1-ylbenzoate (PubChem CID 132593444) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 3,5-dinitro-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3,5-dinitro-2-piperidin-1-ylbenzoate
PubChem CID132593444
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Namemethyl 3,5-dinitro-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1
InChIInChI=1S/C13H15N3O6/c1-22-13(17)10-7-9(15(18)19)8-11(16(20)21)12(10)14-5-3-2-4-6-14/h7-8H,2-6H2,1H3
InChIKeyJKNYDUGUHWGVRR-UHFFFAOYSA-N
XLogP2.28
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.28
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-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807821
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 4-chloro-3,5-dinitro-2-piperidin-1-ylbenzoate
CID 71423414
methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
CID 47075128
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
CID 3656298
2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dinitro-2-piperidin-1-ylbenzoate?
The IUPAC name of methyl 3,5-dinitro-2-piperidin-1-ylbenzoate (CID 132593444) is methyl 3,5-dinitro-2-piperidin-1-ylbenzoate.
What is the SMILES notation for methyl 3,5-dinitro-2-piperidin-1-ylbenzoate?
The canonical SMILES for methyl 3,5-dinitro-2-piperidin-1-ylbenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1.
What is the InChIKey of methyl 3,5-dinitro-2-piperidin-1-ylbenzoate?
The InChIKey is JKNYDUGUHWGVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-22-13(17)10-7-9(15(18)19)8-11(16(20)21)12(10)14-5-3-2-4-6-14/h7-8H,2-6H2,1H3.
What are the key properties of methyl 3,5-dinitro-2-piperidin-1-ylbenzoate?
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate has a molecular weight of 309.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dinitro-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 132593444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).