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

C14H16BrN3O — CID 84604856

IUPAC2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCN1CCCN(c2cccc(Br)c2)C(CC#N)C1=O
InChIInChI=1S/C14H16BrN3O/c1-17-8-3-9-18(13(6-7-16)14(17)19)12-5-2-4-11(15)10-12/h2,4-5,10,13H,3,6,8-9H2,1H3
InChIKeyLMZVYMMIABGLEH-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.40
Rot. Bonds2

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

2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (PubChem CID 84604856) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
PubChem CID84604856
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
SMILESCN1CCCN(c2cccc(Br)c2)C(CC#N)C1=O
InChIInChI=1S/C14H16BrN3O/c1-17-8-3-9-18(13(6-7-16)14(17)19)12-5-2-4-11(15)10-12/h2,4-5,10,13H,3,6,8-9H2,1H3
InChIKeyLMZVYMMIABGLEH-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-[1-(3-bromophenyl)-4,6-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604839
2-[4-(3-bromophenyl)-5,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604801
2-[4-(3-bromophenyl)-7-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604871
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
CID 84606981
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605142
1-(3-bromophenyl)aziridine-2-carbonitrile
CID 117009852
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-[1-(2-bromophenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604841
2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924290
1-(3-bromophenyl)pyrrolidine
CID 7016459

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile (CID 84604856) is 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is CN1CCCN(c2cccc(Br)c2)C(CC#N)C1=O.
What is the InChIKey of 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
The InChIKey is LMZVYMMIABGLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17-8-3-9-18(13(6-7-16)14(17)19)12-5-2-4-11(15)10-12/h2,4-5,10,13H,3,6,8-9H2,1H3.
What are the key properties of 2-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile?
2-[1-(3-bromophenyl)-4-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-[1-(3-bromophenyl)-4-methyl-3-oxo-1,4-diazepan-2-yl]acetonitrile is sourced from PubChem (CID 84604856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).