2H-azepine-2-carbaldehyde;hydron

C7H8NO+ — CID 174271415

IUPAC2H-azepine-2-carbaldehyde;hydron
SMILESO=CC1C=CC=CC=N1.[H+]
InChIInChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-7H/p+1
InChIKeyJAUIHKFLCFIDNX-UHFFFAOYSA-O
MW122.15 g/mol
LogP0.86
Rot. Bonds1

About 2H-azepine-2-carbaldehyde;hydron

2H-azepine-2-carbaldehyde;hydron (PubChem CID 174271415) has the molecular formula C7H8NO+ and a molecular weight of 122.15 g/mol. Its IUPAC name is 2H-azepine-2-carbaldehyde;hydron.

Molecular Properties

Compound Name2H-azepine-2-carbaldehyde;hydron
PubChem CID174271415
Molecular FormulaC7H8NO+
Molecular Weight122.15 g/mol
Exact Mass122.06
IUPAC Name2H-azepine-2-carbaldehyde;hydron
SMILESO=CC1C=CC=CC=N1.[H+]
InChIInChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-7H/p+1
InChIKeyJAUIHKFLCFIDNX-UHFFFAOYSA-O
XLogP0.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.15
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-azepine-2-carbaldehyde;hydron?
The IUPAC name of 2H-azepine-2-carbaldehyde;hydron (CID 174271415) is 2H-azepine-2-carbaldehyde;hydron.
What is the SMILES notation for 2H-azepine-2-carbaldehyde;hydron?
The canonical SMILES for 2H-azepine-2-carbaldehyde;hydron is O=CC1C=CC=CC=N1.[H+].
What is the InChIKey of 2H-azepine-2-carbaldehyde;hydron?
The InChIKey is JAUIHKFLCFIDNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-7H/p+1.
What are the key properties of 2H-azepine-2-carbaldehyde;hydron?
2H-azepine-2-carbaldehyde;hydron has a molecular weight of 122.15 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-azepine-2-carbaldehyde;hydron is sourced from PubChem (CID 174271415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).