2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile

C14H16BrN3O — CID 84604871

IUPAC2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCC1CCN(c2cccc(Br)c2)C(=O)C(CC#N)N1
InChIInChI=1S/C14H16BrN3O/c1-10-6-8-18(12-4-2-3-11(15)9-12)14(19)13(17-10)5-7-16/h2-4,9-10,13,17H,5-6,8H2,1H3
InChIKeyBQLWDBFKOTXOIA-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.45
Rot. Bonds2

About 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile

2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84604871) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
PubChem CID84604871
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCC1CCN(c2cccc(Br)c2)C(=O)C(CC#N)N1
InChIInChI=1S/C14H16BrN3O/c1-10-6-8-18(12-4-2-3-11(15)9-12)14(19)13(17-10)5-7-16/h2-4,9-10,13,17H,5-6,8H2,1H3
InChIKeyBQLWDBFKOTXOIA-UHFFFAOYSA-N
XLogP2.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.45
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-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
2-[1-(3-bromophenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604839
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
1-(3-bromophenyl)-3-methyl-4-[2-(methylamino)ethyl]piperazin-2-one
CID 84606820
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
CID 84607566
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605142
1-(3-bromophenyl)-4-(cyclopropanecarbonyl)-3-methylpiperazin-2-one
CID 24715924
1-(3-bromophenyl)-N-(2-methylpiperidin-3-yl)-2-oxopyrrolidine-3-carboxamide
CID 120575887
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (CID 84604871) is 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is CC1CCN(c2cccc(Br)c2)C(=O)C(CC#N)N1.
What is the InChIKey of 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is BQLWDBFKOTXOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-6-8-18(12-4-2-3-11(15)9-12)14(19)13(17-10)5-7-16/h2-4,9-10,13,17H,5-6,8H2,1H3.
What are the key properties of 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84604871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).