4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C14H18N2O2 — CID 10610442

IUPAC4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCc1cccc2c1NC(=O)CN(C(C)(C)C)C2=O
InChIInChI=1S/C14H18N2O2/c1-9-6-5-7-10-12(9)15-11(17)8-16(13(10)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,15,17)
InChIKeyVCSGEXOLIDHRJH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.19
Rot. Bonds

About 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 10610442) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID10610442
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCc1cccc2c1NC(=O)CN(C(C)(C)C)C2=O
InChIInChI=1S/C14H18N2O2/c1-9-6-5-7-10-12(9)15-11(17)8-16(13(10)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,15,17)
InChIKeyVCSGEXOLIDHRJH-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 10610442) is 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is Cc1cccc2c1NC(=O)CN(C(C)(C)C)C2=O.
What is the InChIKey of 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is VCSGEXOLIDHRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9-6-5-7-10-12(9)15-11(17)8-16(13(10)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,15,17).
What are the key properties of 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-9-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 10610442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).