2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate

C17H18ClN2O3- — CID 7339797

IUPAC2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-]
InChIInChI=1S/C17H19ClN2O3/c18-14-4-13(16(21)15(5-14)20(22)23)9-19-17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,9-12,21H,1-3,6-8H2/p-1/b19-9+
InChIKeyRYSNNKOLXCMXQH-DJKKODMXSA-M
MW333.80 g/mol
LogP3.71
Rot. Bonds3

About 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate

2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate (PubChem CID 7339797) has the molecular formula C17H18ClN2O3- and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate.

Molecular Properties

Compound Name2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate
PubChem CID7339797
Molecular FormulaC17H18ClN2O3-
Molecular Weight333.80 g/mol
Exact Mass333.10
IUPAC Name2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-]
InChIInChI=1S/C17H19ClN2O3/c18-14-4-13(16(21)15(5-14)20(22)23)9-19-17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,9-12,21H,1-3,6-8H2/p-1/b19-9+
InChIKeyRYSNNKOLXCMXQH-DJKKODMXSA-M
XLogP3.71
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.71
H-Bond Donors ≤ 50
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-adamantyliminomethyl)-4-chloro-6-nitrophenolate?
The IUPAC name of 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate (CID 7339797) is 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate.
What is the SMILES notation for 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate?
The canonical SMILES for 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-].
What is the InChIKey of 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate?
The InChIKey is RYSNNKOLXCMXQH-DJKKODMXSA-M. The full InChI is InChI=1S/C17H19ClN2O3/c18-14-4-13(16(21)15(5-14)20(22)23)9-19-17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,9-12,21H,1-3,6-8H2/p-1/b19-9+.
What are the key properties of 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate?
2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate has a molecular weight of 333.80 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyliminomethyl)-4-chloro-6-nitrophenolate is sourced from PubChem (CID 7339797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).