4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one

C11H13N3O3 — CID 67263507

IUPAC4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCCN1CCNc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C11H13N3O3/c1-2-13-6-5-12-10-7-8(14(16)17)3-4-9(10)11(13)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyJXJUDSLIMAFPNC-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.48
Rot. Bonds2

About 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one

4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 67263507) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
PubChem CID67263507
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCCN1CCNc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C11H13N3O3/c1-2-13-6-5-12-10-7-8(14(16)17)3-4-9(10)11(13)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyJXJUDSLIMAFPNC-UHFFFAOYSA-N
XLogP1.48
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The IUPAC name of 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 67263507) is 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one is CCN1CCNc2cc([N+](=O)[O-])ccc2C1=O.
What is the InChIKey of 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The InChIKey is JXJUDSLIMAFPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-13-6-5-12-10-7-8(14(16)17)3-4-9(10)11(13)15/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 235.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 67263507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).