4,5-dihydro-3H-azepin-1-ium

C6H10N+ — CID 152804985

IUPAC4,5-dihydro-3H-azepin-1-ium
SMILESC1=C[NH+]=CCCC1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h3,5-6H,1-2,4H2/p+1
InChIKeySPCXCXWTBGVFJF-UHFFFAOYSA-O
MW96.15 g/mol
LogP-0.16
Rot. Bonds

About 4,5-dihydro-3H-azepin-1-ium

4,5-dihydro-3H-azepin-1-ium (PubChem CID 152804985) has the molecular formula C6H10N+ and a molecular weight of 96.15 g/mol. Its IUPAC name is 4,5-dihydro-3H-azepin-1-ium.

Molecular Properties

Compound Name4,5-dihydro-3H-azepin-1-ium
PubChem CID152804985
Molecular FormulaC6H10N+
Molecular Weight96.15 g/mol
Exact Mass96.08
IUPAC Name4,5-dihydro-3H-azepin-1-ium
SMILESC1=C[NH+]=CCCC1
InChIInChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h3,5-6H,1-2,4H2/p+1
InChIKeySPCXCXWTBGVFJF-UHFFFAOYSA-O
XLogP-0.16
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.15
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-azepin-1-ium?
The IUPAC name of 4,5-dihydro-3H-azepin-1-ium (CID 152804985) is 4,5-dihydro-3H-azepin-1-ium.
What is the SMILES notation for 4,5-dihydro-3H-azepin-1-ium?
The canonical SMILES for 4,5-dihydro-3H-azepin-1-ium is C1=C[NH+]=CCCC1.
What is the InChIKey of 4,5-dihydro-3H-azepin-1-ium?
The InChIKey is SPCXCXWTBGVFJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9N/c1-2-4-6-7-5-3-1/h3,5-6H,1-2,4H2/p+1.
What are the key properties of 4,5-dihydro-3H-azepin-1-ium?
4,5-dihydro-3H-azepin-1-ium has a molecular weight of 96.15 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-azepin-1-ium is sourced from PubChem (CID 152804985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).