4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H15ClN2O2 — CID 2854826

IUPAC4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1N=Cc1cccc(Cl)c1)C1C=CC2C12CC2
InChIInChI=1S/C18H15ClN2O2/c19-11-3-1-2-10(8-11)9-20-21-16(22)14-12-4-5-13(15(14)17(21)23)18(12)6-7-18/h1-5,8-9,12-15H,6-7H2
InChIKeyGEPKDOJMRDNGAR-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.87
Rot. Bonds2

About 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 2854826) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID2854826
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1N=Cc1cccc(Cl)c1)C1C=CC2C12CC2
InChIInChI=1S/C18H15ClN2O2/c19-11-3-1-2-10(8-11)9-20-21-16(22)14-12-4-5-13(15(14)17(21)23)18(12)6-7-18/h1-5,8-9,12-15H,6-7H2
InChIKeyGEPKDOJMRDNGAR-UHFFFAOYSA-N
XLogP2.87
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 2854826) is 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1N=Cc1cccc(Cl)c1)C1C=CC2C12CC2.
What is the InChIKey of 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is GEPKDOJMRDNGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-11-3-1-2-10(8-11)9-20-21-16(22)14-12-4-5-13(15(14)17(21)23)18(12)6-7-18/h1-5,8-9,12-15H,6-7H2.
What are the key properties of 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 326.78 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 2854826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).