2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine

C9H12N2 — CID 68678742

IUPAC2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine
SMILESC1=CC2CC=CNNC2C=C1
InChIInChI=1S/C9H12N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-11H,5H2
InChIKeyCWMFRNUSPKXJAR-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.11
Rot. Bonds

About 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine

2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine (PubChem CID 68678742) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine.

Molecular Properties

Compound Name2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine
PubChem CID68678742
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine
SMILESC1=CC2CC=CNNC2C=C1
InChIInChI=1S/C9H12N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-11H,5H2
InChIKeyCWMFRNUSPKXJAR-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine?
The IUPAC name of 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine (CID 68678742) is 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine.
What is the SMILES notation for 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine?
The canonical SMILES for 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine is C1=CC2CC=CNNC2C=C1.
What is the InChIKey of 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine?
The InChIKey is CWMFRNUSPKXJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-11H,5H2.
What are the key properties of 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine?
2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine has a molecular weight of 148.21 g/mol, XLogP of 1.11, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5a,9a-tetrahydro-1H-1,2-benzodiazepine is sourced from PubChem (CID 68678742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).