4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one

C12H15BrN2O — CID 82307419

IUPAC4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2CCNCCC2=O)c(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-9-2-3-11(10(13)8-9)15-7-6-14-5-4-12(15)16/h2-3,8,14H,4-7H2,1H3
InChIKeyCFDCHGVSDRJUSP-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.08
Rot. Bonds1

About 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one

4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one (PubChem CID 82307419) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one
PubChem CID82307419
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one
SMILESCc1ccc(N2CCNCCC2=O)c(Br)c1
InChIInChI=1S/C12H15BrN2O/c1-9-2-3-11(10(13)8-9)15-7-6-14-5-4-12(15)16/h2-3,8,14H,4-7H2,1H3
InChIKeyCFDCHGVSDRJUSP-UHFFFAOYSA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-methylphenyl)-1,4-diazepane-2,5-dione
CID 64962058
4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923
1-(2-bromo-4-methylphenyl)-3-[(dimethylamino)methyl]piperazin-2-one
CID 84606825
1-(2-bromo-5-methylphenyl)piperidin-2-one
CID 82757768
1-(2-methoxy-5-methylphenyl)-1,5-diazocan-2-one
CID 117014442
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(2-bromo-5-methylphenyl)-1,4-diazepane-2,5-dione
CID 82759106
1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
CID 84607636
1-(5-methyl-2-piperidin-4-ylphenyl)pyrrolidin-2-one
CID 155201545
4-(2-bromo-4-methylphenyl)morpholine-3,5-dione
CID 60975341
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one (CID 82307419) is 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one is Cc1ccc(N2CCNCCC2=O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one?
The InChIKey is CFDCHGVSDRJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-9-2-3-11(10(13)8-9)15-7-6-14-5-4-12(15)16/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one?
4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one has a molecular weight of 283.17 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 82307419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).