methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate

C11H10N2O3 — CID 22424947

IUPACmethyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)Nc2ccccc2N1
InChIInChI=1S/C11H10N2O3/c1-16-11(15)9-6-10(14)13-8-5-3-2-4-7(8)12-9/h2-6,12H,1H3,(H,13,14)
InChIKeyWWQAFGMIYMIFEC-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.11
Rot. Bonds1

About methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate

methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate (PubChem CID 22424947) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate
PubChem CID22424947
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)Nc2ccccc2N1
InChIInChI=1S/C11H10N2O3/c1-16-11(15)9-6-10(14)13-8-5-3-2-4-7(8)12-9/h2-6,12H,1H3,(H,13,14)
InChIKeyWWQAFGMIYMIFEC-UHFFFAOYSA-N
XLogP1.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate?
The IUPAC name of methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate (CID 22424947) is methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate?
The canonical SMILES for methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate is COC(=O)C1=CC(=O)Nc2ccccc2N1.
What is the InChIKey of methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate?
The InChIKey is WWQAFGMIYMIFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-16-11(15)9-6-10(14)13-8-5-3-2-4-7(8)12-9/h2-6,12H,1H3,(H,13,14).
What are the key properties of methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate?
methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate is sourced from PubChem (CID 22424947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).