[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate

C13H18N2O5S — CID 175714126

IUPAC[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCCN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)20-10-11-6-4-5-9-14(11)12-7-2-3-8-13(12)15(16)17/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyMRBAPKWFGSFHOI-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.93
Rot. Bonds5

About [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate

[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate (PubChem CID 175714126) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate
PubChem CID175714126
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCCCN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)20-10-11-6-4-5-9-14(11)12-7-2-3-8-13(12)15(16)17/h2-3,7-8,11H,4-6,9-10H2,1H3
InChIKeyMRBAPKWFGSFHOI-UHFFFAOYSA-N
XLogP1.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-nitrophenyl)-2-(methoxymethyl)piperidine
CID 163241518
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 167810078
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate?
The IUPAC name of [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate (CID 175714126) is [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CCCCN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate?
The InChIKey is MRBAPKWFGSFHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(18,19)20-10-11-6-4-5-9-14(11)12-7-2-3-8-13(12)15(16)17/h2-3,7-8,11H,4-6,9-10H2,1H3.
What are the key properties of [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate?
[1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate has a molecular weight of 314.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)piperidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 175714126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).