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

C9H12N2 — CID 577192

IUPAC2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESc1ccc2c(c1)NCCCN2
InChIInChI=1S/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10-11H,3,6-7H2
InChIKeyWFDUOXJKEHADRT-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.91
Rot. Bonds

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

2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 577192) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID577192
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESc1ccc2c(c1)NCCCN2
InChIInChI=1S/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10-11H,3,6-7H2
InChIKeyWFDUOXJKEHADRT-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 577192) is 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is c1ccc2c(c1)NCCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is WFDUOXJKEHADRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10-11H,3,6-7H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 148.21 g/mol, XLogP of 1.91, 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-1,5-benzodiazepine is sourced from PubChem (CID 577192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).