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

C10H9N3O4 — CID 4860868

IUPAC3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC1NC(=O)c2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C10H9N3O4/c1-5-9(14)12-8-3-2-6(13(16)17)4-7(8)10(15)11-5/h2-5H,1H3,(H,11,15)(H,12,14)
InChIKeyWBRUADDDFSJEGU-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.67
Rot. Bonds1

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

3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 4860868) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID4860868
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC1NC(=O)c2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C10H9N3O4/c1-5-9(14)12-8-3-2-6(13(16)17)4-7(8)10(15)11-5/h2-5H,1H3,(H,11,15)(H,12,14)
InChIKeyWBRUADDDFSJEGU-UHFFFAOYSA-N
XLogP0.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.67
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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Related Compounds

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(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
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6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
3-hydroxy-5-nitro-1,3-dihydroindol-2-one
CID 61361847
4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 118098671
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
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(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 4860868) is 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CC1NC(=O)c2cc([N+](=O)[O-])ccc2NC1=O.
What is the InChIKey of 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is WBRUADDDFSJEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-5-9(14)12-8-3-2-6(13(16)17)4-7(8)10(15)11-5/h2-5H,1H3,(H,11,15)(H,12,14).
What are the key properties of 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 235.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 4860868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).