2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine

C9H12N2 — CID 123447639

IUPAC2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine
SMILESC1=CC2NCCN=CC2=CC1
InChIInChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h2-4,7,9,11H,1,5-6H2
InChIKeyCIXFBZWFOCNIFN-UHFFFAOYSA-N
MW148.21 g/mol
LogP0.92
Rot. Bonds

About 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine

2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine (PubChem CID 123447639) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine
PubChem CID123447639
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine
SMILESC1=CC2NCCN=CC2=CC1
InChIInChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h2-4,7,9,11H,1,5-6H2
InChIKeyCIXFBZWFOCNIFN-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 66579617
2,3,5a,9a-tetrahydro-1H-1,5-benzodiazepine
CID 90804015
2,3,5a,9a-tetrahydro-1H-1,4-benzodiazepine
CID 90980838
1,2,3,8a-Tetrahydro-1,6-naphthyridine
CID 91608146
2,6-dimethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118491784
2-ethyl-6-methyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118493377
2,6,9,9a-tetrahydro-1H-cyclohepta[d]pyrimidine
CID 123482796
N'-(3-methyl-5-methyliminopent-3-en-2-yl)ethane-1,2-diamine
CID 123781675
6,7,8,8a-Tetrahydro-1,7-naphthyridine
CID 123937552
6,7,8,9-tetrahydro-3H-pyrido[3,4-b]azepine
CID 143453446
6-methyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 148886875
(4Z)-4-methanimidoyl-N-methylhepta-1,4-dien-3-amine
CID 166814642

Frequently Asked Questions

What is the IUPAC name of 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine?
The IUPAC name of 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine (CID 123447639) is 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine?
The canonical SMILES for 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine is C1=CC2NCCN=CC2=CC1.
What is the InChIKey of 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine?
The InChIKey is CIXFBZWFOCNIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h2-4,7,9,11H,1,5-6H2.
What are the key properties of 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine?
2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine has a molecular weight of 148.21 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,9a-tetrahydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 123447639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).