6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C16H26Br3NO3 — CID 4728099

IUPAC6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCOCCN(CCOC)C(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C16H26Br3NO3/c1-14(2)15(12(18)19)5-6-16(14,11(15)17)13(21)20(7-9-22-3)8-10-23-4/h11-12H,5-10H2,1-4H3
InChIKeyRDKDJTLPEOBHRZ-UHFFFAOYSA-N
MW520.10 g/mol
LogP3.79
Rot. Bonds8

About 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728099) has the molecular formula C16H26Br3NO3 and a molecular weight of 520.10 g/mol. Its IUPAC name is 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4728099
Molecular FormulaC16H26Br3NO3
Molecular Weight520.10 g/mol
Exact Mass516.95
IUPAC Name6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCOCCN(CCOC)C(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C16H26Br3NO3/c1-14(2)15(12(18)19)5-6-16(14,11(15)17)13(21)20(7-9-22-3)8-10-23-4/h11-12H,5-10H2,1-4H3
InChIKeyRDKDJTLPEOBHRZ-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4728099) is 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is COCCN(CCOC)C(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is RDKDJTLPEOBHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Br3NO3/c1-14(2)15(12(18)19)5-6-16(14,11(15)17)13(21)20(7-9-22-3)8-10-23-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 520.10 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(dibromomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).