2-tert-butyl-1,2-benzodiazepine

C13H16N2 — CID 151318527

IUPAC2-tert-butyl-1,2-benzodiazepine
SMILESCC(C)(C)N1C=CC=c2ccccc2=N1
InChIInChI=1S/C13H16N2/c1-13(2,3)15-10-6-8-11-7-4-5-9-12(11)14-15/h4-10H,1-3H3
InChIKeyOFYNBQOECNUMCI-UHFFFAOYSA-N
MW200.29 g/mol
LogP1.63
Rot. Bonds

About 2-tert-butyl-1,2-benzodiazepine

2-tert-butyl-1,2-benzodiazepine (PubChem CID 151318527) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 2-tert-butyl-1,2-benzodiazepine.

Molecular Properties

Compound Name2-tert-butyl-1,2-benzodiazepine
PubChem CID151318527
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name2-tert-butyl-1,2-benzodiazepine
SMILESCC(C)(C)N1C=CC=c2ccccc2=N1
InChIInChI=1S/C13H16N2/c1-13(2,3)15-10-6-8-11-7-4-5-9-12(11)14-15/h4-10H,1-3H3
InChIKeyOFYNBQOECNUMCI-UHFFFAOYSA-N
XLogP1.63
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2-benzodiazepine?
The IUPAC name of 2-tert-butyl-1,2-benzodiazepine (CID 151318527) is 2-tert-butyl-1,2-benzodiazepine.
What is the SMILES notation for 2-tert-butyl-1,2-benzodiazepine?
The canonical SMILES for 2-tert-butyl-1,2-benzodiazepine is CC(C)(C)N1C=CC=c2ccccc2=N1.
What is the InChIKey of 2-tert-butyl-1,2-benzodiazepine?
The InChIKey is OFYNBQOECNUMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-13(2,3)15-10-6-8-11-7-4-5-9-12(11)14-15/h4-10H,1-3H3.
What are the key properties of 2-tert-butyl-1,2-benzodiazepine?
2-tert-butyl-1,2-benzodiazepine has a molecular weight of 200.29 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2-benzodiazepine is sourced from PubChem (CID 151318527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).