9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

C13H8N3O6- — CID 163537989

IUPAC9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(N([O-])O)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H8N3O6/c17-13-12-9(16(20)21)5-7(15(18)19)6-11(12)22-10-4-2-1-3-8(10)14-13/h1-6,18H,(H,14,17)/q-1
InChIKeyTXBIFKFMVMYVED-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.65
Rot. Bonds2

About 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 163537989) has the molecular formula C13H8N3O6- and a molecular weight of 302.22 g/mol. Its IUPAC name is 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID163537989
Molecular FormulaC13H8N3O6-
Molecular Weight302.22 g/mol
Exact Mass302.04
IUPAC Name9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccccc2Oc2cc(N([O-])O)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H8N3O6/c17-13-12-9(16(20)21)5-7(15(18)19)6-11(12)22-10-4-2-1-3-8(10)14-13/h1-6,18H,(H,14,17)/q-1
InChIKeyTXBIFKFMVMYVED-UHFFFAOYSA-N
XLogP2.65
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 163537989) is 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccccc2Oc2cc(N([O-])O)cc([N+](=O)[O-])c21.
What is the InChIKey of 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is TXBIFKFMVMYVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N3O6/c17-13-12-9(16(20)21)5-7(15(18)19)6-11(12)22-10-4-2-1-3-8(10)14-13/h1-6,18H,(H,14,17)/q-1.
What are the key properties of 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 302.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 163537989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).