2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

C9H12N2 — CID 2771762

IUPAC2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10-11H,5-7H2
InChIKeyMLXBHOCKBUILHN-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.20
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (PubChem CID 2771762) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
PubChem CID2771762
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10-11H,5-7H2
InChIKeyMLXBHOCKBUILHN-UHFFFAOYSA-N
XLogP1.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (CID 2771762) is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is c1ccc2c(c1)CNCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The InChIKey is MLXBHOCKBUILHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10-11H,5-7H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
2,3,4,5-tetrahydro-1H-1,4-benzodiazepine has a molecular weight of 148.21 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 2771762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).