2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine

C9H12N2 — CID 90804015

IUPAC2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine
SMILESC1=CC2N=CCCNC2C=C1
InChIInChI=1S/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-6,8-9,11H,3,7H2
InChIKeyTWPJUPLTGZSUEP-UHFFFAOYSA-N
MW148.21 g/mol
LogP0.91
Rot. Bonds

About 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine

2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 90804015) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine
PubChem CID90804015
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine
SMILESC1=CC2N=CCCNC2C=C1
InChIInChI=1S/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-6,8-9,11H,3,7H2
InChIKeyTWPJUPLTGZSUEP-UHFFFAOYSA-N
XLogP0.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 54508354
1,2,4a,8a-Tetrahydroquinoxaline
CID 88984339
1-(1,2-dihydropyridin-2-yl)-2-imino-N-iodoethanamine
CID 89507858
2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine
CID 90980838
1,2,6,8a-Tetrahydro-1,7-naphthyridine
CID 91151447
1,3,5a,9a-Tetrahydro-1,5-benzodiazepine-2-thione
CID 91376236
(8aS)-1,2,4a,8a-tetrahydroquinoxaline
CID 91805170
2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine
CID 123447639
2-Methyl-1,2,4a,8a-tetrahydroquinoxaline
CID 123555398
3-methyl-6,7,8,9-tetrahydro-3H-pyrido[3,4-b]azepine
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6,7,8,8a-Tetrahydro-1,7-naphthyridine
CID 123937552

Frequently Asked Questions

What is the IUPAC name of 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine (CID 90804015) is 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine is C1=CC2N=CCCNC2C=C1.
What is the InChIKey of 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is TWPJUPLTGZSUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-6,8-9,11H,3,7H2.
What are the key properties of 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine?
2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 148.21 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 90804015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).