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

C13H18N2O2 — CID 102258140

IUPACmethyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate
SMILESCOC(=O)C1c2ccccc2N(C)CCN1C
InChIInChI=1S/C13H18N2O2/c1-14-8-9-15(2)12(13(16)17-3)10-6-4-5-7-11(10)14/h4-7,12H,8-9H2,1-3H3
InChIKeyWADXVJXJCOHRMW-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.28
Rot. Bonds1

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

methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate (PubChem CID 102258140) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate
PubChem CID102258140
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate
SMILESCOC(=O)C1c2ccccc2N(C)CCN1C
InChIInChI=1S/C13H18N2O2/c1-14-8-9-15(2)12(13(16)17-3)10-6-4-5-7-11(10)14/h4-7,12H,8-9H2,1-3H3
InChIKeyWADXVJXJCOHRMW-UHFFFAOYSA-N
XLogP1.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate (CID 102258140) is methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate is COC(=O)C1c2ccccc2N(C)CCN1C.
What is the InChIKey of methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate?
The InChIKey is WADXVJXJCOHRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14-8-9-15(2)12(13(16)17-3)10-6-4-5-7-11(10)14/h4-7,12H,8-9H2,1-3H3.
What are the key properties of methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate?
methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-5-carboxylate is sourced from PubChem (CID 102258140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).