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

C11H9N3O3 — CID 70504623

IUPAC3-ethyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCCc1ncc2cc([N+](=O)[O-])ccc2nc1=O
InChIInChI=1S/C11H9N3O3/c1-2-9-11(15)13-10-4-3-8(14(16)17)5-7(10)6-12-9/h3-6H,2H2,1H3
InChIKeyDKKRBVTYYVHBBH-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.46
Rot. Bonds2

About 3-ethyl-7-nitro-1,4-benzodiazepin-2-one

3-ethyl-7-nitro-1,4-benzodiazepin-2-one (PubChem CID 70504623) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-ethyl-7-nitro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-ethyl-7-nitro-1,4-benzodiazepin-2-one
PubChem CID70504623
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-ethyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCCc1ncc2cc([N+](=O)[O-])ccc2nc1=O
InChIInChI=1S/C11H9N3O3/c1-2-9-11(15)13-10-4-3-8(14(16)17)5-7(10)6-12-9/h3-6H,2H2,1H3
InChIKeyDKKRBVTYYVHBBH-UHFFFAOYSA-N
XLogP1.46
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.46
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 3-ethyl-7-nitro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-ethyl-7-nitro-1,4-benzodiazepin-2-one (CID 70504623) is 3-ethyl-7-nitro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-ethyl-7-nitro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-ethyl-7-nitro-1,4-benzodiazepin-2-one is CCc1ncc2cc([N+](=O)[O-])ccc2nc1=O.
What is the InChIKey of 3-ethyl-7-nitro-1,4-benzodiazepin-2-one?
The InChIKey is DKKRBVTYYVHBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-2-9-11(15)13-10-4-3-8(14(16)17)5-7(10)6-12-9/h3-6H,2H2,1H3.
What are the key properties of 3-ethyl-7-nitro-1,4-benzodiazepin-2-one?
3-ethyl-7-nitro-1,4-benzodiazepin-2-one has a molecular weight of 231.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-nitro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70504623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).