methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate

C15H20N2O4 — CID 133428265

IUPACmethyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CC(C)CCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-4-5-11(2)16(9-10)12-6-7-14(17(19)20)13(8-12)15(18)21-3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyMAQHKKVUAGKHFU-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.01
Rot. Bonds3

About methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate

methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate (PubChem CID 133428265) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
PubChem CID133428265
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CC(C)CCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-4-5-11(2)16(9-10)12-6-7-14(17(19)20)13(8-12)15(18)21-3/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyMAQHKKVUAGKHFU-UHFFFAOYSA-N
XLogP3.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
methyl 5-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoate
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methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
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methyl 2-nitro-5-pyrazol-1-ylbenzoate
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methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
2-amino-4-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 113419840
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate?
The IUPAC name of methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate (CID 133428265) is methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate is COC(=O)c1cc(N2CC(C)CCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate?
The InChIKey is MAQHKKVUAGKHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-4-5-11(2)16(9-10)12-6-7-14(17(19)20)13(8-12)15(18)21-3/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate?
methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate has a molecular weight of 292.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate is sourced from PubChem (CID 133428265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).