5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one

C15H16N2O — CID 129117088

IUPAC5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESCN1C(=O)c2cccn2-c2ccccc2C1(C)C
InChIInChI=1S/C15H16N2O/c1-15(2)11-7-4-5-8-12(11)17-10-6-9-13(17)14(18)16(15)3/h4-10H,1-3H3
InChIKeyNUEJEDPSLZTRST-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.80
Rot. Bonds

About 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one

5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one (PubChem CID 129117088) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one.

Molecular Properties

Compound Name5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one
PubChem CID129117088
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESCN1C(=O)c2cccn2-c2ccccc2C1(C)C
InChIInChI=1S/C15H16N2O/c1-15(2)11-7-4-5-8-12(11)17-10-6-9-13(17)14(18)16(15)3/h4-10H,1-3H3
InChIKeyNUEJEDPSLZTRST-UHFFFAOYSA-N
XLogP2.80
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The IUPAC name of 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one (CID 129117088) is 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one.
What is the SMILES notation for 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The canonical SMILES for 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one is CN1C(=O)c2cccn2-c2ccccc2C1(C)C.
What is the InChIKey of 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The InChIKey is NUEJEDPSLZTRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-15(2)11-7-4-5-8-12(11)17-10-6-9-13(17)14(18)16(15)3/h4-10H,1-3H3.
What are the key properties of 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one?
5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one has a molecular weight of 240.31 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethylpyrrolo[1,2-a][1,4]benzodiazepin-4-one is sourced from PubChem (CID 129117088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).