2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid

C13H15BrN2O3 — CID 84607564

IUPAC2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
SMILESO=C(O)CC1NCCCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H15BrN2O3/c14-9-2-4-10(5-3-9)16-7-1-6-15-11(13(16)19)8-12(17)18/h2-5,11,15H,1,6-8H2,(H,17,18)
InChIKeyYIEOCGZEYFGKHB-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.62
Rot. Bonds3

About 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid

2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid (PubChem CID 84607564) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
PubChem CID84607564
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
SMILESO=C(O)CC1NCCCN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H15BrN2O3/c14-9-2-4-10(5-3-9)16-7-1-6-15-11(13(16)19)8-12(17)18/h2-5,11,15H,1,6-8H2,(H,17,18)
InChIKeyYIEOCGZEYFGKHB-UHFFFAOYSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid (CID 84607564) is 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid is O=C(O)CC1NCCCN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
The InChIKey is YIEOCGZEYFGKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-2-4-10(5-3-9)16-7-1-6-15-11(13(16)19)8-12(17)18/h2-5,11,15H,1,6-8H2,(H,17,18).
What are the key properties of 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid?
2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid has a molecular weight of 327.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid is sourced from PubChem (CID 84607564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).