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

C14H16BrN3O — CID 84604848

IUPAC2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCN1CCCN(c2ccccc2Br)C(=O)C1CC#N
InChIInChI=1S/C14H16BrN3O/c1-17-9-4-10-18(14(19)13(17)7-8-16)12-6-3-2-5-11(12)15/h2-3,5-6,13H,4,7,9-10H2,1H3
InChIKeyPZWQXNDWJNIJJO-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.40
Rot. Bonds2

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

2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84604848) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
PubChem CID84604848
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCN1CCCN(c2ccccc2Br)C(=O)C1CC#N
InChIInChI=1S/C14H16BrN3O/c1-17-9-4-10-18(14(19)13(17)7-8-16)12-6-3-2-5-11(12)15/h2-3,5-6,13H,4,7,9-10H2,1H3
InChIKeyPZWQXNDWJNIJJO-UHFFFAOYSA-N
XLogP2.40
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-bromophenyl)-1,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604814
2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604841
2-[1-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604824
2-[4-(2-bromophenyl)-6,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604807
1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one
CID 84608108
2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604856
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78887013
2-[1-(2-bromophenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025663
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98343029
(1R,2R,6S,7R)-4-(2-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98124773
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (CID 84604848) is 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is CN1CCCN(c2ccccc2Br)C(=O)C1CC#N.
What is the InChIKey of 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is PZWQXNDWJNIJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17-9-4-10-18(14(19)13(17)7-8-16)12-6-3-2-5-11(12)15/h2-3,5-6,13H,4,7,9-10H2,1H3.
What are the key properties of 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromophenyl)-1-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84604848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).