1-oxido-1H-azepin-1-ium-2-amine

C6H8N2O — CID 155907136

IUPAC1-oxido-1H-azepin-1-ium-2-amine
SMILESNC1=CC=CC=C[NH+]1[O-]
InChIInChI=1S/C6H8N2O/c7-6-4-2-1-3-5-8(6)9/h1-5,8H,7H2
InChIKeyGZCJMEYNNBMKSL-UHFFFAOYSA-N
MW124.14 g/mol
LogP-0.75
Rot. Bonds

About 1-oxido-1H-azepin-1-ium-2-amine

1-oxido-1H-azepin-1-ium-2-amine (PubChem CID 155907136) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-oxido-1H-azepin-1-ium-2-amine.

Molecular Properties

Compound Name1-oxido-1H-azepin-1-ium-2-amine
PubChem CID155907136
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-oxido-1H-azepin-1-ium-2-amine
SMILESNC1=CC=CC=C[NH+]1[O-]
InChIInChI=1S/C6H8N2O/c7-6-4-2-1-3-5-8(6)9/h1-5,8H,7H2
InChIKeyGZCJMEYNNBMKSL-UHFFFAOYSA-N
XLogP-0.75
TPSA53.52 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-1H-azepin-1-ium-2-amine?
The IUPAC name of 1-oxido-1H-azepin-1-ium-2-amine (CID 155907136) is 1-oxido-1H-azepin-1-ium-2-amine.
What is the SMILES notation for 1-oxido-1H-azepin-1-ium-2-amine?
The canonical SMILES for 1-oxido-1H-azepin-1-ium-2-amine is NC1=CC=CC=C[NH+]1[O-].
What is the InChIKey of 1-oxido-1H-azepin-1-ium-2-amine?
The InChIKey is GZCJMEYNNBMKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c7-6-4-2-1-3-5-8(6)9/h1-5,8H,7H2.
What are the key properties of 1-oxido-1H-azepin-1-ium-2-amine?
1-oxido-1H-azepin-1-ium-2-amine has a molecular weight of 124.14 g/mol, XLogP of -0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1H-azepin-1-ium-2-amine is sourced from PubChem (CID 155907136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).