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

C10H14N2O — CID 156794178

IUPAC7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane
SMILESCC.O=C1NCC2=C1C=CCC=N2
InChIInChI=1S/C8H8N2O.C2H6/c11-8-6-3-1-2-4-9-7(6)5-10-8;1-2/h1,3-4H,2,5H2,(H,10,11);1-2H3
InChIKeyGJNSPQFAWDPEKS-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.43
Rot. Bonds

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

7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane (PubChem CID 156794178) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane.

Molecular Properties

Compound Name7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane
PubChem CID156794178
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane
SMILESCC.O=C1NCC2=C1C=CCC=N2
InChIInChI=1S/C8H8N2O.C2H6/c11-8-6-3-1-2-4-9-7(6)5-10-8;1-2/h1,3-4H,2,5H2,(H,10,11);1-2H3
InChIKeyGJNSPQFAWDPEKS-UHFFFAOYSA-N
XLogP1.43
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.43
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;ethane?
The IUPAC name of 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane (CID 156794178) is 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane.
What is the SMILES notation for 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane?
The canonical SMILES for 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane is CC.O=C1NCC2=C1C=CCC=N2.
What is the InChIKey of 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane?
The InChIKey is GJNSPQFAWDPEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O.C2H6/c11-8-6-3-1-2-4-9-7(6)5-10-8;1-2/h1,3-4H,2,5H2,(H,10,11);1-2H3.
What are the key properties of 7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane?
7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane has a molecular weight of 178.23 g/mol, XLogP of 1.43, 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;ethane is sourced from PubChem (CID 156794178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).