4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate

C16H23N3O3 — CID 7605908

IUPAC4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate
SMILESCC1(C)CC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC(C)(C)[NH2+]1
InChIInChI=1S/C16H23N3O3/c1-15(2)8-12(9-16(3,4)18-15)17-10-11-7-13(19(21)22)5-6-14(11)20/h5-7,10,12,18,20H,8-9H2,1-4H3/b17-10+
InChIKeyXNQRJCQNXJKZAB-LICLKQGHSA-N
MW305.38 g/mol
LogP1.37
Rot. Bonds3

About 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate

4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate (PubChem CID 7605908) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate
PubChem CID7605908
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate
SMILESCC1(C)CC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC(C)(C)[NH2+]1
InChIInChI=1S/C16H23N3O3/c1-15(2)8-12(9-16(3,4)18-15)17-10-11-7-13(19(21)22)5-6-14(11)20/h5-7,10,12,18,20H,8-9H2,1-4H3/b17-10+
InChIKeyXNQRJCQNXJKZAB-LICLKQGHSA-N
XLogP1.37
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.37
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 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate (CID 7605908) is 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate is CC1(C)CC(/N=C/c2cc([N+](=O)[O-])ccc2[O-])CC(C)(C)[NH2+]1.
What is the InChIKey of 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate?
The InChIKey is XNQRJCQNXJKZAB-LICLKQGHSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-15(2)8-12(9-16(3,4)18-15)17-10-11-7-13(19(21)22)5-6-14(11)20/h5-7,10,12,18,20H,8-9H2,1-4H3/b17-10+.
What are the key properties of 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate?
4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate has a molecular weight of 305.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]phenolate is sourced from PubChem (CID 7605908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).