5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one

C10H12N2O — CID 22312263

IUPAC5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESNC1C(=O)NCCc2ccccc21
InChIInChI=1S/C10H12N2O/c11-9-8-4-2-1-3-7(8)5-6-12-10(9)13/h1-4,9H,5-6,11H2,(H,12,13)
InChIKeyQWJOGPWJTLUXTM-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.36
Rot. Bonds

About 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one

5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one (PubChem CID 22312263) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one.

Molecular Properties

Compound Name5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one
PubChem CID22312263
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESNC1C(=O)NCCc2ccccc21
InChIInChI=1S/C10H12N2O/c11-9-8-4-2-1-3-7(8)5-6-12-10(9)13/h1-4,9H,5-6,11H2,(H,12,13)
InChIKeyQWJOGPWJTLUXTM-UHFFFAOYSA-N
XLogP0.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The IUPAC name of 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one (CID 22312263) is 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one.
What is the SMILES notation for 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The canonical SMILES for 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one is NC1C(=O)NCCc2ccccc21.
What is the InChIKey of 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The InChIKey is QWJOGPWJTLUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-9-8-4-2-1-3-7(8)5-6-12-10(9)13/h1-4,9H,5-6,11H2,(H,12,13).
What are the key properties of 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one?
5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one has a molecular weight of 176.22 g/mol, XLogP of 0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,2,3,5-tetrahydro-3-benzazepin-4-one is sourced from PubChem (CID 22312263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).