7-nitro-1,4-benzodiazepin-2-one

C9H5N3O3 — CID 20523274

IUPAC7-nitro-1,4-benzodiazepin-2-one
SMILESO=c1cncc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C9H5N3O3/c13-9-5-10-4-6-3-7(12(14)15)1-2-8(6)11-9/h1-5H
InChIKeyRJNYXSSBCKUFJJ-UHFFFAOYSA-N
MW203.16 g/mol
LogP0.90
Rot. Bonds1

About 7-nitro-1,4-benzodiazepin-2-one

7-nitro-1,4-benzodiazepin-2-one (PubChem CID 20523274) has the molecular formula C9H5N3O3 and a molecular weight of 203.16 g/mol. Its IUPAC name is 7-nitro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-nitro-1,4-benzodiazepin-2-one
PubChem CID20523274
Molecular FormulaC9H5N3O3
Molecular Weight203.16 g/mol
Exact Mass203.03
IUPAC Name7-nitro-1,4-benzodiazepin-2-one
SMILESO=c1cncc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C9H5N3O3/c13-9-5-10-4-6-3-7(12(14)15)1-2-8(6)11-9/h1-5H
InChIKeyRJNYXSSBCKUFJJ-UHFFFAOYSA-N
XLogP0.90
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-nitro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-nitro-1,4-benzodiazepin-2-one (CID 20523274) is 7-nitro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-nitro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-nitro-1,4-benzodiazepin-2-one is O=c1cncc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 7-nitro-1,4-benzodiazepin-2-one?
The InChIKey is RJNYXSSBCKUFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3/c13-9-5-10-4-6-3-7(12(14)15)1-2-8(6)11-9/h1-5H.
What are the key properties of 7-nitro-1,4-benzodiazepin-2-one?
7-nitro-1,4-benzodiazepin-2-one has a molecular weight of 203.16 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20523274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).