9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one

C13H10N2O2 — CID 70423319

IUPAC9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESNc1ccc2c(c1)C(=O)c1cccnc1CO2
InChIInChI=1S/C13H10N2O2/c14-8-3-4-12-10(6-8)13(16)9-2-1-5-15-11(9)7-17-12/h1-6H,7,14H2
InChIKeyXAQWODYLDXSFEE-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.79
Rot. Bonds

About 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one

9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one (PubChem CID 70423319) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one.

Molecular Properties

Compound Name9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one
PubChem CID70423319
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESNc1ccc2c(c1)C(=O)c1cccnc1CO2
InChIInChI=1S/C13H10N2O2/c14-8-3-4-12-10(6-8)13(16)9-2-1-5-15-11(9)7-17-12/h1-6H,7,14H2
InChIKeyXAQWODYLDXSFEE-UHFFFAOYSA-N
XLogP1.79
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The IUPAC name of 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one (CID 70423319) is 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one.
What is the SMILES notation for 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The canonical SMILES for 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one is Nc1ccc2c(c1)C(=O)c1cccnc1CO2.
What is the InChIKey of 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The InChIKey is XAQWODYLDXSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c14-8-3-4-12-10(6-8)13(16)9-2-1-5-15-11(9)7-17-12/h1-6H,7,14H2.
What are the key properties of 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one has a molecular weight of 226.24 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one is sourced from PubChem (CID 70423319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).