2H-pyrrolo[3,4-d][2]benzazepin-1-one

C12H8N2O — CID 88720920

IUPAC2H-pyrrolo[3,4-d][2]benzazepin-1-one
SMILESO=c1[nH]cc2cncc3ccccc3c1-2
InChIInChI=1S/C12H8N2O/c15-12-11-9(7-14-12)6-13-5-8-3-1-2-4-10(8)11/h1-7H,(H,14,15)
InChIKeyMOCMYVBWPFTTDB-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.03
Rot. Bonds

About 2H-pyrrolo[3,4-d][2]benzazepin-1-one

2H-pyrrolo[3,4-d][2]benzazepin-1-one (PubChem CID 88720920) has the molecular formula C12H8N2O and a molecular weight of 196.21 g/mol. Its IUPAC name is 2H-pyrrolo[3,4-d][2]benzazepin-1-one.

Molecular Properties

Compound Name2H-pyrrolo[3,4-d][2]benzazepin-1-one
PubChem CID88720920
Molecular FormulaC12H8N2O
Molecular Weight196.21 g/mol
Exact Mass196.06
IUPAC Name2H-pyrrolo[3,4-d][2]benzazepin-1-one
SMILESO=c1[nH]cc2cncc3ccccc3c1-2
InChIInChI=1S/C12H8N2O/c15-12-11-9(7-14-12)6-13-5-8-3-1-2-4-10(8)11/h1-7H,(H,14,15)
InChIKeyMOCMYVBWPFTTDB-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrrolo[3,4-d][2]benzazepin-1-one?
The IUPAC name of 2H-pyrrolo[3,4-d][2]benzazepin-1-one (CID 88720920) is 2H-pyrrolo[3,4-d][2]benzazepin-1-one.
What is the SMILES notation for 2H-pyrrolo[3,4-d][2]benzazepin-1-one?
The canonical SMILES for 2H-pyrrolo[3,4-d][2]benzazepin-1-one is O=c1[nH]cc2cncc3ccccc3c1-2.
What is the InChIKey of 2H-pyrrolo[3,4-d][2]benzazepin-1-one?
The InChIKey is MOCMYVBWPFTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O/c15-12-11-9(7-14-12)6-13-5-8-3-1-2-4-10(8)11/h1-7H,(H,14,15).
What are the key properties of 2H-pyrrolo[3,4-d][2]benzazepin-1-one?
2H-pyrrolo[3,4-d][2]benzazepin-1-one has a molecular weight of 196.21 g/mol, XLogP of 2.03, 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-d][2]benzazepin-1-one is sourced from PubChem (CID 88720920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).