1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione

C14H17BrN2O2 — CID 64884573

IUPAC1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(Cc2ccccc2Br)C1=O
InChIInChI=1S/C14H17BrN2O2/c1-14(2)13(19)17(8-7-12(18)16-14)9-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3,(H,16,18)
InChIKeyGLSBWUVQFZGNPJ-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.08
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione

1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64884573) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64884573
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(Cc2ccccc2Br)C1=O
InChIInChI=1S/C14H17BrN2O2/c1-14(2)13(19)17(8-7-12(18)16-14)9-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3,(H,16,18)
InChIKeyGLSBWUVQFZGNPJ-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64884573) is 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione is CC1(C)NC(=O)CCN(Cc2ccccc2Br)C1=O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is GLSBWUVQFZGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-14(2)13(19)17(8-7-12(18)16-14)9-10-5-3-4-6-11(10)15/h3-6H,7-9H2,1-2H3,(H,16,18).
What are the key properties of 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 325.21 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).