2H-pyrrolo[3,4-c]azepin-1-one

C8H6N2O — CID 151121436

IUPAC2H-pyrrolo[3,4-c]azepin-1-one
SMILESO=c1[nH]cc2cncccc1-2
InChIInChI=1S/C8H6N2O/c11-8-7-2-1-3-9-4-6(7)5-10-8/h1-5H,(H,10,11)
InChIKeyMSGREIPBVNZGKA-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.87
Rot. Bonds

About 2H-pyrrolo[3,4-c]azepin-1-one

2H-pyrrolo[3,4-c]azepin-1-one (PubChem CID 151121436) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 2H-pyrrolo[3,4-c]azepin-1-one.

Molecular Properties

Compound Name2H-pyrrolo[3,4-c]azepin-1-one
PubChem CID151121436
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name2H-pyrrolo[3,4-c]azepin-1-one
SMILESO=c1[nH]cc2cncccc1-2
InChIInChI=1S/C8H6N2O/c11-8-7-2-1-3-9-4-6(7)5-10-8/h1-5H,(H,10,11)
InChIKeyMSGREIPBVNZGKA-UHFFFAOYSA-N
XLogP0.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-pyridin-3-yl-1H-pyridin-2-one
CID 46315316
5-pyridin-3-yl-1H-pyrimidine-2,4-dione;hydrochloride
CID 155294297
methyl 6-oxo-5-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 46317623
3-(ethylamino)-5-pyridin-3-yl-1H-pyridin-2-one
CID 23339792
3,5-dipyridin-4-yl-1H-pyridin-2-one
CID 46316548
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404
5-isoquinolin-5-yl-3-methyl-1H-pyridin-2-one
CID 83131231
2-methyl-4-pyridin-3-yl-1H-pyrazol-5-one
CID 88992596
4-pyridin-3-yl-1,2,5-thiadiazol-3-one
CID 70007227
cyclopenta[c]azepine
CID 638010
bis(2-pyridin-3-ylphenyl)methanone
CID 70483268
N-[3-(5-methyl-6-oxo-1H-pyridin-3-yl)-4-pyridin-3-yloxyphenyl]methanesulfonamide
CID 90018711

Frequently Asked Questions

What is the IUPAC name of 2H-pyrrolo[3,4-c]azepin-1-one?
The IUPAC name of 2H-pyrrolo[3,4-c]azepin-1-one (CID 151121436) is 2H-pyrrolo[3,4-c]azepin-1-one.
What is the SMILES notation for 2H-pyrrolo[3,4-c]azepin-1-one?
The canonical SMILES for 2H-pyrrolo[3,4-c]azepin-1-one is O=c1[nH]cc2cncccc1-2.
What is the InChIKey of 2H-pyrrolo[3,4-c]azepin-1-one?
The InChIKey is MSGREIPBVNZGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c11-8-7-2-1-3-9-4-6(7)5-10-8/h1-5H,(H,10,11).
What are the key properties of 2H-pyrrolo[3,4-c]azepin-1-one?
2H-pyrrolo[3,4-c]azepin-1-one has a molecular weight of 146.15 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrrolo[3,4-c]azepin-1-one is sourced from PubChem (CID 151121436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).