7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

C12H17ClN2 — CID 84624783

IUPAC7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1c(Cl)ccc2c1N(C)CC(C)CN2
InChIInChI=1S/C12H17ClN2/c1-8-6-14-11-5-4-10(13)9(2)12(11)15(3)7-8/h4-5,8,14H,6-7H2,1-3H3
InChIKeyQXVLMLDQNACQIT-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.15
Rot. Bonds

About 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 84624783) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID84624783
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1c(Cl)ccc2c1N(C)CC(C)CN2
InChIInChI=1S/C12H17ClN2/c1-8-6-14-11-5-4-10(13)9(2)12(11)15(3)7-8/h4-5,8,14H,6-7H2,1-3H3
InChIKeyQXVLMLDQNACQIT-UHFFFAOYSA-N
XLogP3.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 84624783) is 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is Cc1c(Cl)ccc2c1N(C)CC(C)CN2.
What is the InChIKey of 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is QXVLMLDQNACQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-8-6-14-11-5-4-10(13)9(2)12(11)15(3)7-8/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 224.73 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 84624783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).