methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate

C13H16N4O6 — CID 7123098

IUPACmethyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN[C@@H](C)C1
InChIInChI=1S/C13H16N4O6/c1-8-7-15(4-3-14-8)12-10(13(18)23-2)5-9(16(19)20)6-11(12)17(21)22/h5-6,8,14H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyZOTZMGRKMPFYBV-QMMMGPOBSA-N
MW324.29 g/mol
LogP1.09
Rot. Bonds4

About methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate

methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate (PubChem CID 7123098) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate
PubChem CID7123098
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Namemethyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN[C@@H](C)C1
InChIInChI=1S/C13H16N4O6/c1-8-7-15(4-3-14-8)12-10(13(18)23-2)5-9(16(19)20)6-11(12)17(21)22/h5-6,8,14H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyZOTZMGRKMPFYBV-QMMMGPOBSA-N
XLogP1.09
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-methylpiperazin-1-yl)-3,5-dinitrobenzoate;hydrochloride
CID 132794277
methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807821
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
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
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate?
The IUPAC name of methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate (CID 7123098) is methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate?
The canonical SMILES for methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN[C@@H](C)C1.
What is the InChIKey of methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate?
The InChIKey is ZOTZMGRKMPFYBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-8-7-15(4-3-14-8)12-10(13(18)23-2)5-9(16(19)20)6-11(12)17(21)22/h5-6,8,14H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate?
methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate has a molecular weight of 324.29 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate is sourced from PubChem (CID 7123098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).