7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C9H9BrN2O — CID 10538060

IUPAC7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESO=C1CCNc2cc(Br)ccc2N1
InChIInChI=1S/C9H9BrN2O/c10-6-1-2-7-8(5-6)11-4-3-9(13)12-7/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyJFCIBVBVEVBLKR-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.20
Rot. Bonds

About 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 10538060) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID10538060
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESO=C1CCNc2cc(Br)ccc2N1
InChIInChI=1S/C9H9BrN2O/c10-6-1-2-7-8(5-6)11-4-3-9(13)12-7/h1-2,5,11H,3-4H2,(H,12,13)
InChIKeyJFCIBVBVEVBLKR-UHFFFAOYSA-N
XLogP2.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 10538060) is 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is O=C1CCNc2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is JFCIBVBVEVBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c10-6-1-2-7-8(5-6)11-4-3-9(13)12-7/h1-2,5,11H,3-4H2,(H,12,13).
What are the key properties of 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 241.09 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 10538060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).