7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one

C8H8N2O — CID 153340923

IUPAC7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one
SMILESO=C1NCC2=C1C=CCC=N2
InChIInChI=1S/C8H8N2O/c11-8-6-3-1-2-4-9-7(6)5-10-8/h1,3-4H,2,5H2,(H,10,11)
InChIKeyDMQRJWMFSBEBQG-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.40
Rot. Bonds

About 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one

7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one (PubChem CID 153340923) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one.

Molecular Properties

Compound Name7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one
PubChem CID153340923
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one
SMILESO=C1NCC2=C1C=CCC=N2
InChIInChI=1S/C8H8N2O/c11-8-6-3-1-2-4-9-7(6)5-10-8/h1,3-4H,2,5H2,(H,10,11)
InChIKeyDMQRJWMFSBEBQG-UHFFFAOYSA-N
XLogP0.40
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one?
The IUPAC name of 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one (CID 153340923) is 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one.
What is the SMILES notation for 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one?
The canonical SMILES for 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one is O=C1NCC2=C1C=CCC=N2.
What is the InChIKey of 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one?
The InChIKey is DMQRJWMFSBEBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c11-8-6-3-1-2-4-9-7(6)5-10-8/h1,3-4H,2,5H2,(H,10,11).
What are the key properties of 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one?
7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one has a molecular weight of 148.16 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one is sourced from PubChem (CID 153340923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).