[(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium

C17H24ClN2O4+ — CID 2315684

IUPAC[(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium
SMILESC[NH+](C)C[C@H]1CCCC[C@@H]1OC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23ClN2O4/c1-19(2)11-13-5-3-4-6-16(13)24-17(21)10-12-7-8-14(18)15(9-12)20(22)23/h7-9,13,16H,3-6,10-11H2,1-2H3/p+1/t13-,16+/m1/s1
InChIKeyNKTVEIOKRCFGBI-CJNGLKHVSA-O
MW355.84 g/mol
LogP2.04
Rot. Bonds6

About [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium

[(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium (PubChem CID 2315684) has the molecular formula C17H24ClN2O4+ and a molecular weight of 355.84 g/mol. Its IUPAC name is [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium
PubChem CID2315684
Molecular FormulaC17H24ClN2O4+
Molecular Weight355.84 g/mol
Exact Mass355.14
IUPAC Name[(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium
SMILESC[NH+](C)C[C@H]1CCCC[C@@H]1OC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23ClN2O4/c1-19(2)11-13-5-3-4-6-16(13)24-17(21)10-12-7-8-14(18)15(9-12)20(22)23/h7-9,13,16H,3-6,10-11H2,1-2H3/p+1/t13-,16+/m1/s1
InChIKeyNKTVEIOKRCFGBI-CJNGLKHVSA-O
XLogP2.04
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(1S,2S)-2-(3,4-dichlorobenzoyl)oxycyclohexyl]methyl-dimethylazanium
CID 7740425
1-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)propan-2-one
CID 165048389
(4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate
CID 95347372
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium?
The IUPAC name of [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium (CID 2315684) is [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium.
What is the SMILES notation for [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium?
The canonical SMILES for [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium is C[NH+](C)C[C@H]1CCCC[C@@H]1OC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium?
The InChIKey is NKTVEIOKRCFGBI-CJNGLKHVSA-O. The full InChI is InChI=1S/C17H23ClN2O4/c1-19(2)11-13-5-3-4-6-16(13)24-17(21)10-12-7-8-14(18)15(9-12)20(22)23/h7-9,13,16H,3-6,10-11H2,1-2H3/p+1/t13-,16+/m1/s1.
What are the key properties of [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium?
[(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium has a molecular weight of 355.84 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-(4-chloro-3-nitrophenyl)acetyl]oxycyclohexyl]methyl-dimethylazanium is sourced from PubChem (CID 2315684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).