1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one

C14H19BrN2O — CID 117016441

IUPAC1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one
SMILESCC1(C)NCCCCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H19BrN2O/c1-14(2)13(18)17(9-4-3-8-16-14)12-7-5-6-11(15)10-12/h5-7,10,16H,3-4,8-9H2,1-2H3
InChIKeyYNINHOWGUYOHGR-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.94
Rot. Bonds1

About 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one

1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one (PubChem CID 117016441) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one
PubChem CID117016441
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one
SMILESCC1(C)NCCCCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H19BrN2O/c1-14(2)13(18)17(9-4-3-8-16-14)12-7-5-6-11(15)10-12/h5-7,10,16H,3-4,8-9H2,1-2H3
InChIKeyYNINHOWGUYOHGR-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one?
The IUPAC name of 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one (CID 117016441) is 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one is CC1(C)NCCCCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one?
The InChIKey is YNINHOWGUYOHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-14(2)13(18)17(9-4-3-8-16-14)12-7-5-6-11(15)10-12/h5-7,10,16H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one?
1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one has a molecular weight of 311.22 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3,3-dimethyl-1,4-diazocan-2-one is sourced from PubChem (CID 117016441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).