2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate

C14H19N3O3 — CID 7609162

IUPAC2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate
SMILESCC[NH+]1CCC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC1
InChIInChI=1S/C14H19N3O3/c1-2-16-7-5-12(6-8-16)15-10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9-10,12,18H,2,5-8H2,1H3/b15-10+
InChIKeyZXRSBVBOZHZPAB-XNTDXEJSSA-N
MW277.32 g/mol
LogP0.15
Rot. Bonds4

About 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate

2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate (PubChem CID 7609162) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate
PubChem CID7609162
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate
SMILESCC[NH+]1CCC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC1
InChIInChI=1S/C14H19N3O3/c1-2-16-7-5-12(6-8-16)15-10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9-10,12,18H,2,5-8H2,1H3/b15-10+
InChIKeyZXRSBVBOZHZPAB-XNTDXEJSSA-N
XLogP0.15
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate (CID 7609162) is 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate is CC[NH+]1CCC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
The InChIKey is ZXRSBVBOZHZPAB-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-16-7-5-12(6-8-16)15-10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9-10,12,18H,2,5-8H2,1H3/b15-10+.
What are the key properties of 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate?
2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate has a molecular weight of 277.32 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7609162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).