1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

C14H16Br2N2O2 — CID 64964250

IUPAC1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(c2cc(Br)ccc2Br)C1=O
InChIInChI=1S/C14H16Br2N2O2/c1-8(2)13-14(20)18(6-5-12(19)17-13)11-7-9(15)3-4-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,19)
InChIKeyBYXHCNMVJHRNSO-UHFFFAOYSA-N
MW404.10 g/mol
LogP3.09
Rot. Bonds2

About 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 64964250) has the molecular formula C14H16Br2N2O2 and a molecular weight of 404.10 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID64964250
Molecular FormulaC14H16Br2N2O2
Molecular Weight404.10 g/mol
Exact Mass401.96
IUPAC Name1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(c2cc(Br)ccc2Br)C1=O
InChIInChI=1S/C14H16Br2N2O2/c1-8(2)13-14(20)18(6-5-12(19)17-13)11-7-9(15)3-4-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,19)
InChIKeyBYXHCNMVJHRNSO-UHFFFAOYSA-N
XLogP3.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 64964250) is 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(c2cc(Br)ccc2Br)C1=O.
What is the InChIKey of 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is BYXHCNMVJHRNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O2/c1-8(2)13-14(20)18(6-5-12(19)17-13)11-7-9(15)3-4-10(11)16/h3-4,7-8,13H,5-6H2,1-2H3,(H,17,19).
What are the key properties of 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 404.10 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64964250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).