4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C20H19BrN2O4 — CID 3113317

IUPAC4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1cc(OC)c(C=NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1Br
InChIInChI=1S/C20H19BrN2O4/c1-26-14-8-15(27-2)13(21)7-10(14)9-22-23-18(24)16-11-3-4-12(17(16)19(23)25)20(11)5-6-20/h3-4,7-9,11-12,16-17H,5-6H2,1-2H3
InChIKeyMYSVMRLEHWWEFQ-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.00
Rot. Bonds4

About 4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 3113317) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID3113317
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1cc(OC)c(C=NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1Br
InChIInChI=1S/C20H19BrN2O4/c1-26-14-8-15(27-2)13(21)7-10(14)9-22-23-18(24)16-11-3-4-12(17(16)19(23)25)20(11)5-6-20/h3-4,7-9,11-12,16-17H,5-6H2,1-2H3
InChIKeyMYSVMRLEHWWEFQ-UHFFFAOYSA-N
XLogP3.00
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 3113317) is 4-[(5-bromo-2,4-dimethoxyphenyl)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-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is COc1cc(OC)c(C=NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1Br.
What is the InChIKey of 4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is MYSVMRLEHWWEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-26-14-8-15(27-2)13(21)7-10(14)9-22-23-18(24)16-11-3-4-12(17(16)19(23)25)20(11)5-6-20/h3-4,7-9,11-12,16-17H,5-6H2,1-2H3.
What are the key properties of 4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 431.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 3113317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).