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

C11H14N2O — CID 54349050

IUPAC2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
SMILESCc1ccc2c(c1)CNC(=O)C(C)N2
InChIInChI=1S/C11H14N2O/c1-7-3-4-10-9(5-7)6-12-11(14)8(2)13-10/h3-5,8,13H,6H2,1-2H3,(H,12,14)
InChIKeyJLBYHOXENIRVKU-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.43
Rot. Bonds

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

2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one (PubChem CID 54349050) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
PubChem CID54349050
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
SMILESCc1ccc2c(c1)CNC(=O)C(C)N2
InChIInChI=1S/C11H14N2O/c1-7-3-4-10-9(5-7)6-12-11(14)8(2)13-10/h3-5,8,13H,6H2,1-2H3,(H,12,14)
InChIKeyJLBYHOXENIRVKU-UHFFFAOYSA-N
XLogP1.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The IUPAC name of 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one (CID 54349050) is 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one is Cc1ccc2c(c1)CNC(=O)C(C)N2.
What is the InChIKey of 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The InChIKey is JLBYHOXENIRVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-7-3-4-10-9(5-7)6-12-11(14)8(2)13-10/h3-5,8,13H,6H2,1-2H3,(H,12,14).
What are the key properties of 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one has a molecular weight of 190.25 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 54349050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).