benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate

C17H14N2O4 — CID 11185974

IUPACbenzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)c2ccccc2C(=O)N1
InChIInChI=1S/C17H14N2O4/c20-15-10-19(14-9-5-4-8-13(14)16(21)18-15)17(22)23-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,21)
InChIKeyFHVNEZVLESODIL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.10
Rot. Bonds2

About benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate

benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate (PubChem CID 11185974) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate
PubChem CID11185974
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namebenzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)c2ccccc2C(=O)N1
InChIInChI=1S/C17H14N2O4/c20-15-10-19(14-9-5-4-8-13(14)16(21)18-15)17(22)23-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,21)
InChIKeyFHVNEZVLESODIL-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate (CID 11185974) is benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate is O=C1CN(C(=O)OCc2ccccc2)c2ccccc2C(=O)N1.
What is the InChIKey of benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate?
The InChIKey is FHVNEZVLESODIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-15-10-19(14-9-5-4-8-13(14)16(21)18-15)17(22)23-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,21).
What are the key properties of benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate?
benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 11185974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).