7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one

C11H11BrN2O — CID 124705820

IUPAC7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one
SMILESCC1=NCC(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O/c1-7-9-5-8(12)3-4-10(9)14(2)11(15)6-13-7/h3-5H,6H2,1-2H3
InChIKeyBVMUEXMSBNKTCU-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.23
Rot. Bonds

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

7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one (PubChem CID 124705820) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one
PubChem CID124705820
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one
SMILESCC1=NCC(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C11H11BrN2O/c1-7-9-5-8(12)3-4-10(9)14(2)11(15)6-13-7/h3-5H,6H2,1-2H3
InChIKeyBVMUEXMSBNKTCU-UHFFFAOYSA-N
XLogP2.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one (CID 124705820) is 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one is CC1=NCC(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is BVMUEXMSBNKTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-7-9-5-8(12)3-4-10(9)14(2)11(15)6-13-7/h3-5H,6H2,1-2H3.
What are the key properties of 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one?
7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 267.13 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,5-dimethyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 124705820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).