4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one

C13H15BrN2O2 — CID 113460792

IUPAC4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
SMILESCc1cc(Br)cc(C(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H15BrN2O2/c1-9-5-10(7-11(14)6-9)13(18)16-4-2-3-15-12(17)8-16/h5-7H,2-4,8H2,1H3,(H,15,17)
InChIKeySMHFYXLCRZGEFM-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.72
Rot. Bonds1

About 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one

4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one (PubChem CID 113460792) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
PubChem CID113460792
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
SMILESCc1cc(Br)cc(C(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C13H15BrN2O2/c1-9-5-10(7-11(14)6-9)13(18)16-4-2-3-15-12(17)8-16/h5-7H,2-4,8H2,1H3,(H,15,17)
InChIKeySMHFYXLCRZGEFM-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one (CID 113460792) is 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one is Cc1cc(Br)cc(C(=O)N2CCCNC(=O)C2)c1.
What is the InChIKey of 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is SMHFYXLCRZGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-9-5-10(7-11(14)6-9)13(18)16-4-2-3-15-12(17)8-16/h5-7H,2-4,8H2,1H3,(H,15,17).
What are the key properties of 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one?
4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 311.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 113460792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).