[(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

C19H19BrN2O4 — CID 176864383

IUPAC[(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESC/C(N)=N/OC(=O)C12CC(c3oc4c(Br)cc(C)cc4c(=O)c3C)(C1)C2
InChIInChI=1S/C19H19BrN2O4/c1-9-4-12-14(23)10(2)16(25-15(12)13(20)5-9)18-6-19(7-18,8-18)17(24)26-22-11(3)21/h4-5H,6-8H2,1-3H3,(H2,21,22)
InChIKeyRIJYPPFDZIJMIU-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.43
Rot. Bonds3

About [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

[(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 176864383) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID176864383
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name[(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESC/C(N)=N/OC(=O)C12CC(c3oc4c(Br)cc(C)cc4c(=O)c3C)(C1)C2
InChIInChI=1S/C19H19BrN2O4/c1-9-4-12-14(23)10(2)16(25-15(12)13(20)5-9)18-6-19(7-18,8-18)17(24)26-22-11(3)21/h4-5H,6-8H2,1-3H3,(H2,21,22)
InChIKeyRIJYPPFDZIJMIU-UHFFFAOYSA-N
XLogP3.43
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(1R)-1-aminoethyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3,6-dimethylchromen-4-one
CID 176864813
1-(7-bromo-3,5-dimethyl-1-benzofuran-2-yl)ethanone
CID 43155099
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 170339352
8-bromo-6-methyl-4-oxochromene-3-carbonitrile
CID 82047688
7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid
CID 63487844
8-hydroxy-2,3,6-trimethylchromen-4-one
CID 121010232
8-bromo-3-hydroxy-2-[5-(hydroxymethyl)furan-2-yl]-6-methylchromen-4-one
CID 142662721
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile
CID 170339351
8-bromo-2-(4-chloropiperidin-1-yl)-6-methylchromen-4-one
CID 166035218
2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid
CID 171549254
bis(3-bromo-2,5-dimethylphenyl)methanone
CID 139698433
2-(8-bromo-6-methyl-4-oxochromen-2-yl)ethyl formate
CID 174464243

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (CID 176864383) is [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is C/C(N)=N/OC(=O)C12CC(c3oc4c(Br)cc(C)cc4c(=O)c3C)(C1)C2.
What is the InChIKey of [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is RIJYPPFDZIJMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-9-4-12-14(23)10(2)16(25-15(12)13(20)5-9)18-6-19(7-18,8-18)17(24)26-22-11(3)21/h4-5H,6-8H2,1-3H3,(H2,21,22).
What are the key properties of [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
[(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 419.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] 3-(8-bromo-3,6-dimethyl-4-oxochromen-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 176864383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).