7,9a-dihydro-3H-1,4-benzodiazepine

C9H10N2 — CID 123727410

IUPAC7,9a-dihydro-3H-1,4-benzodiazepine
SMILESC1=CC2N=CCN=CC2=CC1
InChIInChI=1S/C9H10N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h2-4,6-7,9H,1,5H2
InChIKeyUXXNZOKXBLYTOL-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.40
Rot. Bonds

About 7,9a-dihydro-3H-1,4-benzodiazepine

7,9a-dihydro-3H-1,4-benzodiazepine (PubChem CID 123727410) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 7,9a-dihydro-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7,9a-dihydro-3H-1,4-benzodiazepine
PubChem CID123727410
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name7,9a-dihydro-3H-1,4-benzodiazepine
SMILESC1=CC2N=CCN=CC2=CC1
InChIInChI=1S/C9H10N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h2-4,6-7,9H,1,5H2
InChIKeyUXXNZOKXBLYTOL-UHFFFAOYSA-N
XLogP1.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-1,4-Benzodiazepine
CID 21162934
Bis-propylideneaniline
CID 129791915
2H-3-benzazepine
CID 23177331
5a,9a-dihydro-3H-1-benzazepine
CID 53875240
2-[(E)-2,3-dimethylbut-1-enyl]-2,3-dihydropyridine
CID 59887789
2-Prop-1-en-2-yl-2,3-dihydropyridine
CID 70308527
2H-1,3-Benzodiazepine
CID 71346896
2-methyl-3,4-dihydro-2H-pyridazino[4,5-b]azepine
CID 89129881
5-Ethyl-2-methyl-2,3-dihydropyridine
CID 89142430
5-Methyl-2-prop-2-enyl-2,3-dihydropyridine
CID 89419790
2,2-Dimethyl-3-benzazepine
CID 90739197
3,8a-Dihydroquinoline
CID 90751796

Frequently Asked Questions

What is the IUPAC name of 7,9a-dihydro-3H-1,4-benzodiazepine?
The IUPAC name of 7,9a-dihydro-3H-1,4-benzodiazepine (CID 123727410) is 7,9a-dihydro-3H-1,4-benzodiazepine.
What is the SMILES notation for 7,9a-dihydro-3H-1,4-benzodiazepine?
The canonical SMILES for 7,9a-dihydro-3H-1,4-benzodiazepine is C1=CC2N=CCN=CC2=CC1.
What is the InChIKey of 7,9a-dihydro-3H-1,4-benzodiazepine?
The InChIKey is UXXNZOKXBLYTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h2-4,6-7,9H,1,5H2.
What are the key properties of 7,9a-dihydro-3H-1,4-benzodiazepine?
7,9a-dihydro-3H-1,4-benzodiazepine has a molecular weight of 146.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9a-dihydro-3H-1,4-benzodiazepine is sourced from PubChem (CID 123727410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).