2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile

C14H16BrN3O — CID 84604852

IUPAC2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CCCNC(=O)C1CC#N
InChIInChI=1S/C14H16BrN3O/c1-10-9-11(15)3-4-12(10)18-8-2-7-17-14(19)13(18)5-6-16/h3-4,9,13H,2,5,7-8H2,1H3,(H,17,19)
InChIKeyWDELFJYNISZXNS-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.37
Rot. Bonds2

About 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile

2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84604852) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
PubChem CID84604852
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCc1cc(Br)ccc1N1CCCNC(=O)C1CC#N
InChIInChI=1S/C14H16BrN3O/c1-10-9-11(15)3-4-12(10)18-8-2-7-17-14(19)13(18)5-6-16/h3-4,9,13H,2,5,7-8H2,1H3,(H,17,19)
InChIKeyWDELFJYNISZXNS-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-one
CID 84607012
2-[1-(4-bromo-2-methylphenyl)-5,5-dimethylpiperazin-2-yl]acetonitrile
CID 84605092
2-[4-(4-bromo-2-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605118
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 84608009
2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 84606919
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one
CID 84607947
2-[1-(3-bromo-4-methylphenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610671
1-(4-bromo-2-methylphenyl)piperazine-2,3-dione
CID 117026260
5-(4-bromo-2-methylphenyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 117015822

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile (CID 84604852) is 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile is Cc1cc(Br)ccc1N1CCCNC(=O)C1CC#N.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is WDELFJYNISZXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10-9-11(15)3-4-12(10)18-8-2-7-17-14(19)13(18)5-6-16/h3-4,9,13H,2,5,7-8H2,1H3,(H,17,19).
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile?
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84604852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).