3,4-dihydroazepin-5-imine

C6H8N2 — CID 90917773

IUPAC3,4-dihydroazepin-5-imine
SMILES[H]/N=C1/C=CN=CCC1
InChIInChI=1S/C6H8N2/c7-6-2-1-4-8-5-3-6/h3-5,7H,1-2H2/b7-6+
InChIKeyIHIIXVBARDRDBC-VOTSOKGWSA-N
MW108.14 g/mol
LogP1.38
Rot. Bonds

About 3,4-dihydroazepin-5-imine

3,4-dihydroazepin-5-imine (PubChem CID 90917773) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 3,4-dihydroazepin-5-imine.

Molecular Properties

Compound Name3,4-dihydroazepin-5-imine
PubChem CID90917773
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name3,4-dihydroazepin-5-imine
SMILES[H]/N=C1/C=CN=CCC1
InChIInChI=1S/C6H8N2/c7-6-2-1-4-8-5-3-6/h3-5,7H,1-2H2/b7-6+
InChIKeyIHIIXVBARDRDBC-VOTSOKGWSA-N
XLogP1.38
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Iminopyridine
CID 21297554
Pyridine-3,4-diimine
CID 22022782
Pyrrol-3-imine
CID 90911343
N-methyl-3H-pyridin-4-imine
CID 20520378
4H-pyridin-3-imine
CID 21297587
2-Methylpyridine-3,4-diimine
CID 68113813
(Z)-3-N-methyl-1-N-methylidenepent-1-ene-1,3-diimine
CID 88570472
(Z)-2-(pent-1-en-3-ylideneamino)ethenamine
CID 88936606
(Z)-3-ethenyliminopent-1-en-1-amine
CID 89969593
(Z)-4-N-ethylidenebut-3-ene-2,4-diimine
CID 90382157
(Z)-3-ethenyliminohex-1-en-1-amine
CID 122436499
1-N-methylpent-4-ene-1,3-diimine
CID 123174585

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroazepin-5-imine?
The IUPAC name of 3,4-dihydroazepin-5-imine (CID 90917773) is 3,4-dihydroazepin-5-imine.
What is the SMILES notation for 3,4-dihydroazepin-5-imine?
The canonical SMILES for 3,4-dihydroazepin-5-imine is [H]/N=C1/C=CN=CCC1.
What is the InChIKey of 3,4-dihydroazepin-5-imine?
The InChIKey is IHIIXVBARDRDBC-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H8N2/c7-6-2-1-4-8-5-3-6/h3-5,7H,1-2H2/b7-6+.
What are the key properties of 3,4-dihydroazepin-5-imine?
3,4-dihydroazepin-5-imine has a molecular weight of 108.14 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroazepin-5-imine is sourced from PubChem (CID 90917773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).