(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride

C13H19ClN2O4 — CID 171195180

IUPAC(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
SMILESCOc1cc([C@@H]2CCCCN2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-12-7-9(10-5-3-4-6-14-10)11(15(16)17)8-13(12)19-2;/h7-8,10,14H,3-6H2,1-2H3;1H/t10-;/m0./s1
InChIKeyTWWPWTDVQBFDKP-PPHPATTJSA-N
MW302.76 g/mol
LogP2.85
Rot. Bonds4

About (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride

(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride (PubChem CID 171195180) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
PubChem CID171195180
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
SMILESCOc1cc([C@@H]2CCCCN2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-12-7-9(10-5-3-4-6-14-10)11(15(16)17)8-13(12)19-2;/h7-8,10,14H,3-6H2,1-2H3;1H/t10-;/m0./s1
InChIKeyTWWPWTDVQBFDKP-PPHPATTJSA-N
XLogP2.85
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
2-(3-methoxy-4-nitrophenyl)azepane
CID 113452612
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
(2R)-2-(4-fluoro-2-nitrophenyl)piperidine;hydrochloride
CID 171195482
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
(2R)-2-(2-nitrophenyl)piperidine;hydrochloride
CID 171195300
2-(2,4-dinitrophenyl)azepane
CID 57177004
(2S)-2-(5-chloro-2-nitrophenyl)piperidine
CID 131335859
(2S)-2-(4-fluoro-2-nitrophenyl)piperidine
CID 131395482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride?
The IUPAC name of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride (CID 171195180) is (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride.
What is the SMILES notation for (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride?
The canonical SMILES for (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride is COc1cc([C@@H]2CCCCN2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride?
The InChIKey is TWWPWTDVQBFDKP-PPHPATTJSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-18-12-7-9(10-5-3-4-6-14-10)11(15(16)17)8-13(12)19-2;/h7-8,10,14H,3-6H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride?
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride is sourced from PubChem (CID 171195180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).