6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one

C10H10N2O4 — CID 10560970

IUPAC6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2c(O)ccc([N+](=O)[O-])c2N1
InChIInChI=1S/C10H10N2O4/c13-8-5-4-7(12(15)16)10-6(8)2-1-3-9(14)11-10/h4-5,13H,1-3H2,(H,11,14)
InChIKeyIMFHJKGNDGIVGQ-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.58
Rot. Bonds1

About 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one

6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 10560970) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID10560970
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2c(O)ccc([N+](=O)[O-])c2N1
InChIInChI=1S/C10H10N2O4/c13-8-5-4-7(12(15)16)10-6(8)2-1-3-9(14)11-10/h4-5,13H,1-3H2,(H,11,14)
InChIKeyIMFHJKGNDGIVGQ-UHFFFAOYSA-N
XLogP1.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 10560970) is 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2c(O)ccc([N+](=O)[O-])c2N1.
What is the InChIKey of 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IMFHJKGNDGIVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-8-5-4-7(12(15)16)10-6(8)2-1-3-9(14)11-10/h4-5,13H,1-3H2,(H,11,14).
What are the key properties of 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one?
6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 222.20 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-9-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 10560970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).