ethyl 6-amino-2-iminohexanoate

C8H16N2O2 — CID 87554476

IUPACethyl 6-amino-2-iminohexanoate
SMILES[H]/N=C(\CCCCN)C(=O)OCC
InChIInChI=1S/C8H16N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h10H,2-6,9H2,1H3/b10-7+
InChIKeyATUVJGPOWVEXHR-JXMROGBWSA-N
MW172.23 g/mol
LogP0.70
Rot. Bonds6

About ethyl 6-amino-2-iminohexanoate

ethyl 6-amino-2-iminohexanoate (PubChem CID 87554476) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl 6-amino-2-iminohexanoate.

Molecular Properties

Compound Nameethyl 6-amino-2-iminohexanoate
PubChem CID87554476
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl 6-amino-2-iminohexanoate
SMILES[H]/N=C(\CCCCN)C(=O)OCC
InChIInChI=1S/C8H16N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h10H,2-6,9H2,1H3/b10-7+
InChIKeyATUVJGPOWVEXHR-JXMROGBWSA-N
XLogP0.70
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-iminohexanoate?
The IUPAC name of ethyl 6-amino-2-iminohexanoate (CID 87554476) is ethyl 6-amino-2-iminohexanoate.
What is the SMILES notation for ethyl 6-amino-2-iminohexanoate?
The canonical SMILES for ethyl 6-amino-2-iminohexanoate is [H]/N=C(\CCCCN)C(=O)OCC.
What is the InChIKey of ethyl 6-amino-2-iminohexanoate?
The InChIKey is ATUVJGPOWVEXHR-JXMROGBWSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h10H,2-6,9H2,1H3/b10-7+.
What are the key properties of ethyl 6-amino-2-iminohexanoate?
ethyl 6-amino-2-iminohexanoate has a molecular weight of 172.23 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-iminohexanoate is sourced from PubChem (CID 87554476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).