(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium

C13H19N2O2+ — CID 7445631

IUPAC(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium
SMILESC[C@@H]1CCCC[NH+]1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-11-6-4-5-9-14(11)10-12-7-2-3-8-13(12)15(16)17/h2-3,7-8,11H,4-6,9-10H2,1H3/p+1/t11-/m1/s1
InChIKeyMNUHWTZVEWRRBU-LLVKDONJSA-O
MW235.31 g/mol
LogP1.55
Rot. Bonds3

About (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium

(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium (PubChem CID 7445631) has the molecular formula C13H19N2O2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium
PubChem CID7445631
Molecular FormulaC13H19N2O2+
Molecular Weight235.31 g/mol
Exact Mass235.14
IUPAC Name(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium
SMILESC[C@@H]1CCCC[NH+]1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-11-6-4-5-9-14(11)10-12-7-2-3-8-13(12)15(16)17/h2-3,7-8,11H,4-6,9-10H2,1H3/p+1/t11-/m1/s1
InChIKeyMNUHWTZVEWRRBU-LLVKDONJSA-O
XLogP1.55
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
1-cyclopropyl-N-methyl-3-(2-nitrophenyl)propan-1-amine
CID 63354955
2-[2-(2-nitrophenyl)ethyl]cyclohexan-1-amine
CID 63061960
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7463969
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
CID 6935093
(1R)-1-cyclohexyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 81384906
1-cyclopropyl-N-methyl-4-(2-nitrophenyl)butan-1-amine
CID 63355466
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
4-cyclohexyl-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61080065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium?
The IUPAC name of (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium (CID 7445631) is (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium.
What is the SMILES notation for (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium?
The canonical SMILES for (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium is C[C@@H]1CCCC[NH+]1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium?
The InChIKey is MNUHWTZVEWRRBU-LLVKDONJSA-O. The full InChI is InChI=1S/C13H18N2O2/c1-11-6-4-5-9-14(11)10-12-7-2-3-8-13(12)15(16)17/h2-3,7-8,11H,4-6,9-10H2,1H3/p+1/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium?
(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium has a molecular weight of 235.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium is sourced from PubChem (CID 7445631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).