1H-azepine-2-carbaldehyde;hydron

C7H8NO+ — CID 174339584

IUPAC1H-azepine-2-carbaldehyde;hydron
SMILESO=CC1=CC=CC=CN1.[H+]
InChIInChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-6,8H/p+1
InChIKeyDIDYNLMYAMLHTL-UHFFFAOYSA-O
MW122.15 g/mol
LogP0.85
Rot. Bonds1

About 1H-azepine-2-carbaldehyde;hydron

1H-azepine-2-carbaldehyde;hydron (PubChem CID 174339584) has the molecular formula C7H8NO+ and a molecular weight of 122.15 g/mol. Its IUPAC name is 1H-azepine-2-carbaldehyde;hydron.

Molecular Properties

Compound Name1H-azepine-2-carbaldehyde;hydron
PubChem CID174339584
Molecular FormulaC7H8NO+
Molecular Weight122.15 g/mol
Exact Mass122.06
IUPAC Name1H-azepine-2-carbaldehyde;hydron
SMILESO=CC1=CC=CC=CN1.[H+]
InChIInChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-6,8H/p+1
InChIKeyDIDYNLMYAMLHTL-UHFFFAOYSA-O
XLogP0.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.15
LogP ≤ 50.85
H-Bond Donors ≤ 51
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 1H-azepine-2-carbaldehyde;hydron?
The IUPAC name of 1H-azepine-2-carbaldehyde;hydron (CID 174339584) is 1H-azepine-2-carbaldehyde;hydron.
What is the SMILES notation for 1H-azepine-2-carbaldehyde;hydron?
The canonical SMILES for 1H-azepine-2-carbaldehyde;hydron is O=CC1=CC=CC=CN1.[H+].
What is the InChIKey of 1H-azepine-2-carbaldehyde;hydron?
The InChIKey is DIDYNLMYAMLHTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-6,8H/p+1.
What are the key properties of 1H-azepine-2-carbaldehyde;hydron?
1H-azepine-2-carbaldehyde;hydron has a molecular weight of 122.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine-2-carbaldehyde;hydron is sourced from PubChem (CID 174339584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).