9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C9H9N3O3 — CID 2771611

IUPAC9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESO=C1NCCNc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13)
InChIKeyZSLHWCFNYIEQJJ-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.75
Rot. Bonds1

About 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 2771611) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID2771611
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESO=C1NCCNc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13)
InChIKeyZSLHWCFNYIEQJJ-UHFFFAOYSA-N
XLogP0.75
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.75
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 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 2771611) is 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is O=C1NCCNc2c1cccc2[N+](=O)[O-].
What is the InChIKey of 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is ZSLHWCFNYIEQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c13-9-6-2-1-3-7(12(14)15)8(6)10-4-5-11-9/h1-3,10H,4-5H2,(H,11,13).
What are the key properties of 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 207.19 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 2771611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).