2-amino-2-(2-oxoazepan-1-yl)acetaldehyde

C8H14N2O2 — CID 88766977

IUPAC2-amino-2-(2-oxoazepan-1-yl)acetaldehyde
SMILESNC(C=O)N1CCCCCC1=O
InChIInChI=1S/C8H14N2O2/c9-7(6-11)10-5-3-1-2-4-8(10)12/h6-7H,1-5,9H2
InChIKeyBJEAGNGONDFINB-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.13
Rot. Bonds2

About 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde

2-amino-2-(2-oxoazepan-1-yl)acetaldehyde (PubChem CID 88766977) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-amino-2-(2-oxoazepan-1-yl)acetaldehyde
PubChem CID88766977
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-amino-2-(2-oxoazepan-1-yl)acetaldehyde
SMILESNC(C=O)N1CCCCCC1=O
InChIInChI=1S/C8H14N2O2/c9-7(6-11)10-5-3-1-2-4-8(10)12/h6-7H,1-5,9H2
InChIKeyBJEAGNGONDFINB-UHFFFAOYSA-N
XLogP-0.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.13
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 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde?
The IUPAC name of 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde (CID 88766977) is 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde.
What is the SMILES notation for 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde?
The canonical SMILES for 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde is NC(C=O)N1CCCCCC1=O.
What is the InChIKey of 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde?
The InChIKey is BJEAGNGONDFINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c9-7(6-11)10-5-3-1-2-4-8(10)12/h6-7H,1-5,9H2.
What are the key properties of 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde?
2-amino-2-(2-oxoazepan-1-yl)acetaldehyde has a molecular weight of 170.21 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-oxoazepan-1-yl)acetaldehyde is sourced from PubChem (CID 88766977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).