(3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one

C20H24BrNO — CID 123287387

IUPAC(3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one
SMILESC[C@]12CCCC(=CBr)[C@@H]1CC(=O)C2/C=N/CCc1ccccc1
InChIInChI=1S/C20H24BrNO/c1-20-10-5-8-16(13-21)17(20)12-19(23)18(20)14-22-11-9-15-6-3-2-4-7-15/h2-4,6-7,13-14,17-18H,5,8-12H2,1H3/b16-13?,22-14+/t17-,18?,20-/m0/s1
InChIKeyYUSQSQIACFEIAT-GZADRATLSA-N
MW374.32 g/mol
LogP4.97
Rot. Bonds4

About (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one

(3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one (PubChem CID 123287387) has the molecular formula C20H24BrNO and a molecular weight of 374.32 g/mol. Its IUPAC name is (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one.

Molecular Properties

Compound Name(3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one
PubChem CID123287387
Molecular FormulaC20H24BrNO
Molecular Weight374.32 g/mol
Exact Mass373.10
IUPAC Name(3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one
SMILESC[C@]12CCCC(=CBr)[C@@H]1CC(=O)C2/C=N/CCc1ccccc1
InChIInChI=1S/C20H24BrNO/c1-20-10-5-8-16(13-21)17(20)12-19(23)18(20)14-22-11-9-15-6-3-2-4-7-15/h2-4,6-7,13-14,17-18H,5,8-12H2,1H3/b16-13?,22-14+/t17-,18?,20-/m0/s1
InChIKeyYUSQSQIACFEIAT-GZADRATLSA-N
XLogP4.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one?
The IUPAC name of (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one (CID 123287387) is (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one.
What is the SMILES notation for (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one?
The canonical SMILES for (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one is C[C@]12CCCC(=CBr)[C@@H]1CC(=O)C2/C=N/CCc1ccccc1.
What is the InChIKey of (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one?
The InChIKey is YUSQSQIACFEIAT-GZADRATLSA-N. The full InChI is InChI=1S/C20H24BrNO/c1-20-10-5-8-16(13-21)17(20)12-19(23)18(20)14-22-11-9-15-6-3-2-4-7-15/h2-4,6-7,13-14,17-18H,5,8-12H2,1H3/b16-13?,22-14+/t17-,18?,20-/m0/s1.
What are the key properties of (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one?
(3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one has a molecular weight of 374.32 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-4-(bromomethylidene)-7a-methyl-1-(2-phenylethyliminomethyl)-1,3,3a,5,6,7-hexahydroinden-2-one is sourced from PubChem (CID 123287387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).