3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one

C8H8N2O — CID 166825918

IUPAC3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one
SMILESO=C1CC2=CCN=CC=C2N1
InChIInChI=1S/C8H8N2O/c11-8-5-6-1-3-9-4-2-7(6)10-8/h1-2,4H,3,5H2,(H,10,11)
InChIKeyHMXCQNHPZZWQQC-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.40
Rot. Bonds

About 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one

3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one (PubChem CID 166825918) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one.

Molecular Properties

Compound Name3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one
PubChem CID166825918
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one
SMILESO=C1CC2=CCN=CC=C2N1
InChIInChI=1S/C8H8N2O/c11-8-5-6-1-3-9-4-2-7(6)10-8/h1-2,4H,3,5H2,(H,10,11)
InChIKeyHMXCQNHPZZWQQC-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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Related Compounds

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5-methyl-3,5-dihydro-1H-cyclohepta[b]pyrrol-2-one
CID 143171931
5-methyl-2-oxo-1,3-dihydrocyclohepta[b]pyrrole-5-carboxamide
CID 143019432
2H-3-benzazepine;dihydrate;dihydrochloride
CID 159261950
1,3-diazinane-2,4,6-trione;methane
CID 70575233
1,3-dihydroindol-2-one;pyrrolo[3,2-b]pyrrole
CID 175423185
CID 69134570
CID 69134570
magnesium;1,3-diazinane-2,4,6-trione;hydride
CID 173055319
bis(1,3-diazinane-2,4,6-trione);rubidium(1+);bromide
CID 139202074
sodium 2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21151290
2H-azepine-4-carboxylic acid
CID 163503911

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one?
The IUPAC name of 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one (CID 166825918) is 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one.
What is the SMILES notation for 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one?
The canonical SMILES for 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one is O=C1CC2=CCN=CC=C2N1.
What is the InChIKey of 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one?
The InChIKey is HMXCQNHPZZWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c11-8-5-6-1-3-9-4-2-7(6)10-8/h1-2,4H,3,5H2,(H,10,11).
What are the key properties of 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one?
3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-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 3,5-dihydro-1H-pyrrolo[2,3-d]azepin-2-one is sourced from PubChem (CID 166825918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).