2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine

C9H12N2 — CID 90980838

IUPAC2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine
SMILESC1=CC2C=NCCNC2C=C1
InChIInChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,7-9,11H,5-6H2
InChIKeyAKSMYFCIOYGAMJ-UHFFFAOYSA-N
MW148.21 g/mol
LogP0.77
Rot. Bonds

About 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine

2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine (PubChem CID 90980838) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine
PubChem CID90980838
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine
SMILESC1=CC2C=NCCNC2C=C1
InChIInChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,7-9,11H,5-6H2
InChIKeyAKSMYFCIOYGAMJ-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2,4a,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
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2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
CID 68654109
4a,5,6,7,7a,11a-Hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 70404309
1,2,4a,8a-Tetrahydroquinoxaline
CID 88984339
N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine
CID 89245377
2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine
CID 90804015
1,2,6,8a-Tetrahydro-1,7-naphthyridine
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5,9-Diazaspiro[3.6]deca-2,5-diene
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CID 91376236

Frequently Asked Questions

What is the IUPAC name of 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine?
The IUPAC name of 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine (CID 90980838) is 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine?
The canonical SMILES for 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine is C1=CC2C=NCCNC2C=C1.
What is the InChIKey of 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine?
The InChIKey is AKSMYFCIOYGAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,7-9,11H,5-6H2.
What are the key properties of 2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine?
2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine has a molecular weight of 148.21 g/mol, XLogP of 0.77, 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-1,4-benzodiazepine is sourced from PubChem (CID 90980838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).