(2S)-2-aminoazepine-2-carbaldehyde

C7H8N2O — CID 174476156

IUPAC(2S)-2-aminoazepine-2-carbaldehyde
SMILESN[C@@]1(C=O)C=CC=CC=N1
InChIInChI=1S/C7H8N2O/c8-7(6-10)4-2-1-3-5-9-7/h1-6H,8H2/t7-/m0/s1
InChIKeyKLCFXTDUQXOGSB-ZETCQYMHSA-N
MW136.15 g/mol
LogP0.04
Rot. Bonds1

About (2S)-2-aminoazepine-2-carbaldehyde

(2S)-2-aminoazepine-2-carbaldehyde (PubChem CID 174476156) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is (2S)-2-aminoazepine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-aminoazepine-2-carbaldehyde
PubChem CID174476156
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name(2S)-2-aminoazepine-2-carbaldehyde
SMILESN[C@@]1(C=O)C=CC=CC=N1
InChIInChI=1S/C7H8N2O/c8-7(6-10)4-2-1-3-5-9-7/h1-6H,8H2/t7-/m0/s1
InChIKeyKLCFXTDUQXOGSB-ZETCQYMHSA-N
XLogP0.04
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminoazepine-2-carbaldehyde?
The IUPAC name of (2S)-2-aminoazepine-2-carbaldehyde (CID 174476156) is (2S)-2-aminoazepine-2-carbaldehyde.
What is the SMILES notation for (2S)-2-aminoazepine-2-carbaldehyde?
The canonical SMILES for (2S)-2-aminoazepine-2-carbaldehyde is N[C@@]1(C=O)C=CC=CC=N1.
What is the InChIKey of (2S)-2-aminoazepine-2-carbaldehyde?
The InChIKey is KLCFXTDUQXOGSB-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H8N2O/c8-7(6-10)4-2-1-3-5-9-7/h1-6H,8H2/t7-/m0/s1.
What are the key properties of (2S)-2-aminoazepine-2-carbaldehyde?
(2S)-2-aminoazepine-2-carbaldehyde has a molecular weight of 136.15 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminoazepine-2-carbaldehyde is sourced from PubChem (CID 174476156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).