3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione

C11H13N3O2 — CID 22312383

IUPAC3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(N)C(=O)N(C)c2ccccc21
InChIInChI=1S/C11H13N3O2/c1-13-7-5-3-4-6-8(7)14(2)11(16)9(12)10(13)15/h3-6,9H,12H2,1-2H3
InChIKeyZKJACDIALNSUQY-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.05
Rot. Bonds

About 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione

3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 22312383) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID22312383
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(N)C(=O)N(C)c2ccccc21
InChIInChI=1S/C11H13N3O2/c1-13-7-5-3-4-6-8(7)14(2)11(16)9(12)10(13)15/h3-6,9H,12H2,1-2H3
InChIKeyZKJACDIALNSUQY-UHFFFAOYSA-N
XLogP-0.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione (CID 22312383) is 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione is CN1C(=O)C(N)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is ZKJACDIALNSUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-13-7-5-3-4-6-8(7)14(2)11(16)9(12)10(13)15/h3-6,9H,12H2,1-2H3.
What are the key properties of 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 219.24 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 22312383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).