2,4,5-trimethyl-5H-1,4-diazepin-3-one

C8H12N2O — CID 59881776

IUPAC2,4,5-trimethyl-5H-1,4-diazepin-3-one
SMILESCC1=NC=CC(C)N(C)C1=O
InChIInChI=1S/C8H12N2O/c1-6-4-5-9-7(2)8(11)10(6)3/h4-6H,1-3H3
InChIKeyBWYNBYOJLHAOCZ-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.82
Rot. Bonds

About 2,4,5-trimethyl-5H-1,4-diazepin-3-one

2,4,5-trimethyl-5H-1,4-diazepin-3-one (PubChem CID 59881776) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2,4,5-trimethyl-5H-1,4-diazepin-3-one.

Molecular Properties

Compound Name2,4,5-trimethyl-5H-1,4-diazepin-3-one
PubChem CID59881776
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2,4,5-trimethyl-5H-1,4-diazepin-3-one
SMILESCC1=NC=CC(C)N(C)C1=O
InChIInChI=1S/C8H12N2O/c1-6-4-5-9-7(2)8(11)10(6)3/h4-6H,1-3H3
InChIKeyBWYNBYOJLHAOCZ-UHFFFAOYSA-N
XLogP0.82
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 20676280
2-ethenylimino-N,N-dimethylbut-3-enamide
CID 123536896
N,N-diethylazete-2-carboxamide
CID 152106042
(8Z)-2,5-dimethyl-7H-1,5-diazonin-6-one
CID 173477629
3-Methyl-1-(3-methylbut-2-enyl)pyrazin-2-one
CID 126982757
3-Methyl-1-(2-methylprop-2-enyl)pyrazin-2-one
CID 130571200

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-5H-1,4-diazepin-3-one?
The IUPAC name of 2,4,5-trimethyl-5H-1,4-diazepin-3-one (CID 59881776) is 2,4,5-trimethyl-5H-1,4-diazepin-3-one.
What is the SMILES notation for 2,4,5-trimethyl-5H-1,4-diazepin-3-one?
The canonical SMILES for 2,4,5-trimethyl-5H-1,4-diazepin-3-one is CC1=NC=CC(C)N(C)C1=O.
What is the InChIKey of 2,4,5-trimethyl-5H-1,4-diazepin-3-one?
The InChIKey is BWYNBYOJLHAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6-4-5-9-7(2)8(11)10(6)3/h4-6H,1-3H3.
What are the key properties of 2,4,5-trimethyl-5H-1,4-diazepin-3-one?
2,4,5-trimethyl-5H-1,4-diazepin-3-one has a molecular weight of 152.20 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-5H-1,4-diazepin-3-one is sourced from PubChem (CID 59881776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).