4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one

C8H10N2O — CID 82417488

IUPAC4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one
SMILESO=C1CNCCc2cc[nH]c21
InChIInChI=1S/C8H10N2O/c11-7-5-9-3-1-6-2-4-10-8(6)7/h2,4,9-10H,1,3,5H2
InChIKeyXKIOGCBUOJHEHM-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.34
Rot. Bonds

About 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one

4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one (PubChem CID 82417488) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one
PubChem CID82417488
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one
SMILESO=C1CNCCc2cc[nH]c21
InChIInChI=1S/C8H10N2O/c11-7-5-9-3-1-6-2-4-10-8(6)7/h2,4,9-10H,1,3,5H2
InChIKeyXKIOGCBUOJHEHM-UHFFFAOYSA-N
XLogP0.34
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,6,7-tetrahydrofuro[2,3-d]azepin-8-one
CID 82417389
1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine
CID 58443090
4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyridin-2-one
CID 126622798
5,6,7,8-tetrahydro-2H-2,6-naphthyridin-3-one
CID 105429463
1,2,3,4-tetrahydroisoquinoline;hydroiodide
CID 141050859
bis(1,2,3,4-tetrahydroisoquinoline);dihydrobromide
CID 173168768
pyrrolidine-3,4-dione
CID 13027232
3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1H-imidazol-2-one
CID 103124914
1,2,3,4-tetrahydroisoquinoline-7-thiol;hydrochloride
CID 23336523
1,3,4,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 91995475
sulfuric acid;bis(1,2,3,4-tetrahydroisoquinoline)
CID 175785291
2,3-dihydro-1H-isoquinolin-4-one
CID 23008851

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one?
The IUPAC name of 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one (CID 82417488) is 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one.
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one is O=C1CNCCc2cc[nH]c21.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one?
The InChIKey is XKIOGCBUOJHEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c11-7-5-9-3-1-6-2-4-10-8(6)7/h2,4,9-10H,1,3,5H2.
What are the key properties of 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one?
4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one has a molecular weight of 150.18 g/mol, XLogP of 0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one is sourced from PubChem (CID 82417488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).