4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C10H9N3O4 — CID 616538

IUPAC4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C10H9N3O4/c1-12-5-9(14)11-8-3-2-6(13(16)17)4-7(8)10(12)15/h2-4H,5H2,1H3,(H,11,14)
InChIKeySNRRKCPVXFFFKC-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.62
Rot. Bonds1

About 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione

4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 616538) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID616538
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C10H9N3O4/c1-12-5-9(14)11-8-3-2-6(13(16)17)4-7(8)10(12)15/h2-4H,5H2,1H3,(H,11,14)
InChIKeySNRRKCPVXFFFKC-UHFFFAOYSA-N
XLogP0.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 616538) is 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CN1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is SNRRKCPVXFFFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-12-5-9(14)11-8-3-2-6(13(16)17)4-7(8)10(12)15/h2-4H,5H2,1H3,(H,11,14).
What are the key properties of 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 235.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 616538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).