2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione

C22H24ClNO2 — CID 7168437

IUPAC2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione
SMILESO=C1/C(=N/CCC23CC4CC(CC(C4)C2)C3)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C22H24ClNO2/c23-18-19(21(26)17-4-2-1-3-16(17)20(18)25)24-6-5-22-10-13-7-14(11-22)9-15(8-13)12-22/h1-4,13-15,18H,5-12H2/b24-19+
InChIKeyFSABPEHTSAUMBV-LYBHJNIJSA-N
MW369.89 g/mol
LogP4.72
Rot. Bonds3

About 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione

2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione (PubChem CID 7168437) has the molecular formula C22H24ClNO2 and a molecular weight of 369.89 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione
PubChem CID7168437
Molecular FormulaC22H24ClNO2
Molecular Weight369.89 g/mol
Exact Mass369.15
IUPAC Name2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione
SMILESO=C1/C(=N/CCC23CC4CC(CC(C4)C2)C3)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C22H24ClNO2/c23-18-19(21(26)17-4-2-1-3-16(17)20(18)25)24-6-5-22-10-13-7-14(11-22)9-15(8-13)12-22/h1-4,13-15,18H,5-12H2/b24-19+
InChIKeyFSABPEHTSAUMBV-LYBHJNIJSA-N
XLogP4.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione (CID 7168437) is 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione is O=C1/C(=N/CCC23CC4CC(CC(C4)C2)C3)C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione?
The InChIKey is FSABPEHTSAUMBV-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H24ClNO2/c23-18-19(21(26)17-4-2-1-3-16(17)20(18)25)24-6-5-22-10-13-7-14(11-22)9-15(8-13)12-22/h1-4,13-15,18H,5-12H2/b24-19+.
What are the key properties of 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione?
2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione has a molecular weight of 369.89 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 7168437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).