6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one

C10H12N2O — CID 156524070

IUPAC6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one
SMILESCC1(C)C=CC2=C(C=N1)C(=O)NC2
InChIInChI=1S/C10H12N2O/c1-10(2)4-3-7-5-11-9(13)8(7)6-12-10/h3-4,6H,5H2,1-2H3,(H,11,13)
InChIKeyVEJRFRQBXDLCRM-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.83
Rot. Bonds

About 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one

6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one (PubChem CID 156524070) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one.

Molecular Properties

Compound Name6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one
PubChem CID156524070
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one
SMILESCC1(C)C=CC2=C(C=N1)C(=O)NC2
InChIInChI=1S/C10H12N2O/c1-10(2)4-3-7-5-11-9(13)8(7)6-12-10/h3-4,6H,5H2,1-2H3,(H,11,13)
InChIKeyVEJRFRQBXDLCRM-UHFFFAOYSA-N
XLogP0.83
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one?
The IUPAC name of 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one (CID 156524070) is 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one.
What is the SMILES notation for 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one?
The canonical SMILES for 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one is CC1(C)C=CC2=C(C=N1)C(=O)NC2.
What is the InChIKey of 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one?
The InChIKey is VEJRFRQBXDLCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-10(2)4-3-7-5-11-9(13)8(7)6-12-10/h3-4,6H,5H2,1-2H3,(H,11,13).
What are the key properties of 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one?
6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one has a molecular weight of 176.22 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,2-dihydropyrrolo[3,4-c]azepin-3-one is sourced from PubChem (CID 156524070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).