2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile

C15H18BrN3O — CID 84610731

IUPAC2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCC1(C)CNC(CC#N)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrN3O/c1-15(2)9-18-13(7-8-17)14(20)19(10-15)12-5-3-11(16)4-6-12/h3-6,13,18H,7,9-10H2,1-2H3
InChIKeyNATQZEADHWAYEM-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.69
Rot. Bonds2

About 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile

2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84610731) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
PubChem CID84610731
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCC1(C)CNC(CC#N)C(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrN3O/c1-15(2)9-18-13(7-8-17)14(20)19(10-15)12-5-3-11(16)4-6-12/h3-6,13,18H,7,9-10H2,1-2H3
InChIKeyNATQZEADHWAYEM-UHFFFAOYSA-N
XLogP2.69
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801
2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604807
2-[4-(4-bromophenyl)-5,5-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605130
2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604871
1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one
CID 84608069
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
1-(4-aminophenyl)-5,5-dimethyl-1,3-diazinan-2-one
CID 82276547
2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
CID 84607564
2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
CID 170627224
1-(4-bromophenyl)-3-hydroxyazetidin-2-one
CID 141314029
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one
CID 122515775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (CID 84610731) is 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is CC1(C)CNC(CC#N)C(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is NATQZEADHWAYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-15(2)9-18-13(7-8-17)14(20)19(10-15)12-5-3-11(16)4-6-12/h3-6,13,18H,7,9-10H2,1-2H3.
What are the key properties of 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 336.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-6,6-dimethyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84610731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).