methyl 2-nitro-3-piperazin-1-ylbenzoate

C12H15N3O4 — CID 176889711

IUPACmethyl 2-nitro-3-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-19-12(16)9-3-2-4-10(11(9)15(17)18)14-7-5-13-6-8-14/h2-4,13H,5-8H2,1H3
InChIKeyRVKSFTIPVSTCOC-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-nitro-3-piperazin-1-ylbenzoate

methyl 2-nitro-3-piperazin-1-ylbenzoate (PubChem CID 176889711) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl 2-nitro-3-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-nitro-3-piperazin-1-ylbenzoate
PubChem CID176889711
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Namemethyl 2-nitro-3-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cccc(N2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c1-19-12(16)9-3-2-4-10(11(9)15(17)18)14-7-5-13-6-8-14/h2-4,13H,5-8H2,1H3
InChIKeyRVKSFTIPVSTCOC-UHFFFAOYSA-N
XLogP0.79
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
1-(2-nitro-6-piperazin-1-ylphenyl)ethanone
CID 126662095
methyl 3-methyl-4-morpholin-4-yl-2-nitrobenzoate
CID 151575136
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689148
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
1-(2-acetyl-3-piperazin-1-ylphenyl)ethanone
CID 176967580
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 115542529
N-methyl-2-piperazin-1-ylbenzamide;dihydrochloride
CID 140869989
1-(2-chloro-3-nitrophenyl)piperazine
CID 20644619
2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
CID 155605343

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-3-piperazin-1-ylbenzoate?
The IUPAC name of methyl 2-nitro-3-piperazin-1-ylbenzoate (CID 176889711) is methyl 2-nitro-3-piperazin-1-ylbenzoate.
What is the SMILES notation for methyl 2-nitro-3-piperazin-1-ylbenzoate?
The canonical SMILES for methyl 2-nitro-3-piperazin-1-ylbenzoate is COC(=O)c1cccc(N2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-3-piperazin-1-ylbenzoate?
The InChIKey is RVKSFTIPVSTCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-19-12(16)9-3-2-4-10(11(9)15(17)18)14-7-5-13-6-8-14/h2-4,13H,5-8H2,1H3.
What are the key properties of methyl 2-nitro-3-piperazin-1-ylbenzoate?
methyl 2-nitro-3-piperazin-1-ylbenzoate has a molecular weight of 265.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-3-piperazin-1-ylbenzoate is sourced from PubChem (CID 176889711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).