methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate

C14H17N3O6 — CID 47807853

IUPACmethyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCC(C)CC1
InChIInChI=1S/C14H17N3O6/c1-9-3-5-15(6-4-9)13-11(14(18)23-2)7-10(16(19)20)8-12(13)17(21)22/h7-9H,3-6H2,1-2H3
InChIKeyBGNCLDMXDQKBCW-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.53
Rot. Bonds4

About methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate

methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate (PubChem CID 47807853) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
PubChem CID47807853
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCC(C)CC1
InChIInChI=1S/C14H17N3O6/c1-9-3-5-15(6-4-9)13-11(14(18)23-2)7-10(16(19)20)8-12(13)17(21)22/h7-9H,3-6H2,1-2H3
InChIKeyBGNCLDMXDQKBCW-UHFFFAOYSA-N
XLogP2.53
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.53
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 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
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
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
CID 47075128
2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
CID 3656298
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
CID 55612380

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate?
The IUPAC name of methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate (CID 47807853) is methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate?
The canonical SMILES for methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCC(C)CC1.
What is the InChIKey of methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate?
The InChIKey is BGNCLDMXDQKBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-9-3-5-15(6-4-9)13-11(14(18)23-2)7-10(16(19)20)8-12(13)17(21)22/h7-9H,3-6H2,1-2H3.
What are the key properties of methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate?
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate has a molecular weight of 323.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate is sourced from PubChem (CID 47807853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).