[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride

C15H21ClN2O5 — CID 141393691

IUPAC[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
SMILESCN1CCCCC1CCc1cc([N+](=O)[O-])ccc1OC(=O)O.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-16-9-3-2-4-12(16)6-5-11-10-13(17(20)21)7-8-14(11)22-15(18)19;/h7-8,10,12H,2-6,9H2,1H3,(H,18,19);1H
InChIKeyHDMULSOZGODSOC-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.49
Rot. Bonds5

About [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride

[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride (PubChem CID 141393691) has the molecular formula C15H21ClN2O5 and a molecular weight of 344.80 g/mol. Its IUPAC name is [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
PubChem CID141393691
Molecular FormulaC15H21ClN2O5
Molecular Weight344.80 g/mol
Exact Mass344.11
IUPAC Name[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
SMILESCN1CCCCC1CCc1cc([N+](=O)[O-])ccc1OC(=O)O.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-16-9-3-2-4-12(16)6-5-11-10-13(17(20)21)7-8-14(11)22-15(18)19;/h7-8,10,12H,2-6,9H2,1H3,(H,18,19);1H
InChIKeyHDMULSOZGODSOC-UHFFFAOYSA-N
XLogP3.49
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.49
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride?
The IUPAC name of [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride (CID 141393691) is [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride is CN1CCCCC1CCc1cc([N+](=O)[O-])ccc1OC(=O)O.Cl.
What is the InChIKey of [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride?
The InChIKey is HDMULSOZGODSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5.ClH/c1-16-9-3-2-4-12(16)6-5-11-10-13(17(20)21)7-8-14(11)22-15(18)19;/h7-8,10,12H,2-6,9H2,1H3,(H,18,19);1H.
What are the key properties of [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride?
[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 141393691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).