methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate

C13H16N2O3 — CID 115098711

IUPACmethyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C(C)(C)CN2
InChIInChI=1S/C13H16N2O3/c1-13(2)7-14-9-6-4-5-8(11(16)18-3)10(9)15-12(13)17/h4-6,14H,7H2,1-3H3,(H,15,17)
InChIKeyPRIIWBHGDGGZBI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.86
Rot. Bonds1

About methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate

methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate (PubChem CID 115098711) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
PubChem CID115098711
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C(C)(C)CN2
InChIInChI=1S/C13H16N2O3/c1-13(2)7-14-9-6-4-5-8(11(16)18-3)10(9)15-12(13)17/h4-6,14H,7H2,1-3H3,(H,15,17)
InChIKeyPRIIWBHGDGGZBI-UHFFFAOYSA-N
XLogP1.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098425
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115096573
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098409
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471
ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate
CID 153394820
3,3-dimethyl-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
CID 115095893
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclohexane]-9-carboxylate
CID 115100131

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate (CID 115098711) is methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate is COC(=O)c1cccc2c1NC(=O)C(C)(C)CN2.
What is the InChIKey of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate?
The InChIKey is PRIIWBHGDGGZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2)7-14-9-6-4-5-8(11(16)18-3)10(9)15-12(13)17/h4-6,14H,7H2,1-3H3,(H,15,17).
What are the key properties of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate?
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate is sourced from PubChem (CID 115098711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).