tert-butyl 9H-1,4-benzodiazepine-8-carboxylate

C14H16N2O2 — CID 162005125

IUPACtert-butyl 9H-1,4-benzodiazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)10-4-5-11-9-15-6-7-16-12(11)8-10/h4-7,9H,8H2,1-3H3
InChIKeyYSSPASATDRXUET-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.58
Rot. Bonds1

About tert-butyl 9H-1,4-benzodiazepine-8-carboxylate

tert-butyl 9H-1,4-benzodiazepine-8-carboxylate (PubChem CID 162005125) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl 9H-1,4-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 9H-1,4-benzodiazepine-8-carboxylate
PubChem CID162005125
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nametert-butyl 9H-1,4-benzodiazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)10-4-5-11-9-15-6-7-16-12(11)8-10/h4-7,9H,8H2,1-3H3
InChIKeyYSSPASATDRXUET-UHFFFAOYSA-N
XLogP2.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9H-1,4-benzodiazepine-8-carboxylate?
The IUPAC name of tert-butyl 9H-1,4-benzodiazepine-8-carboxylate (CID 162005125) is tert-butyl 9H-1,4-benzodiazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 9H-1,4-benzodiazepine-8-carboxylate?
The canonical SMILES for tert-butyl 9H-1,4-benzodiazepine-8-carboxylate is CC(C)(C)OC(=O)C1=CC=C2C=NC=CN=C2C1.
What is the InChIKey of tert-butyl 9H-1,4-benzodiazepine-8-carboxylate?
The InChIKey is YSSPASATDRXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)10-4-5-11-9-15-6-7-16-12(11)8-10/h4-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl 9H-1,4-benzodiazepine-8-carboxylate?
tert-butyl 9H-1,4-benzodiazepine-8-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9H-1,4-benzodiazepine-8-carboxylate is sourced from PubChem (CID 162005125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).