[(E)-6-cyanononan-3-ylideneamino] acetate

C12H20N2O2 — CID 118511280

IUPAC[(E)-6-cyanononan-3-ylideneamino] acetate
SMILESCCCC(C#N)CC/C(CC)=N/OC(C)=O
InChIInChI=1S/C12H20N2O2/c1-4-6-11(9-13)7-8-12(5-2)14-16-10(3)15/h11H,4-8H2,1-3H3/b14-12+
InChIKeyZXMWVBIDLANJBK-WYMLVPIESA-N
MW224.30 g/mol
LogP3.04
Rot. Bonds7

About [(E)-6-cyanononan-3-ylideneamino] acetate

[(E)-6-cyanononan-3-ylideneamino] acetate (PubChem CID 118511280) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(E)-6-cyanononan-3-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-6-cyanononan-3-ylideneamino] acetate
PubChem CID118511280
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name[(E)-6-cyanononan-3-ylideneamino] acetate
SMILESCCCC(C#N)CC/C(CC)=N/OC(C)=O
InChIInChI=1S/C12H20N2O2/c1-4-6-11(9-13)7-8-12(5-2)14-16-10(3)15/h11H,4-8H2,1-3H3/b14-12+
InChIKeyZXMWVBIDLANJBK-WYMLVPIESA-N
XLogP3.04
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-6-cyanononan-3-ylideneamino] acetate?
The IUPAC name of [(E)-6-cyanononan-3-ylideneamino] acetate (CID 118511280) is [(E)-6-cyanononan-3-ylideneamino] acetate.
What is the SMILES notation for [(E)-6-cyanononan-3-ylideneamino] acetate?
The canonical SMILES for [(E)-6-cyanononan-3-ylideneamino] acetate is CCCC(C#N)CC/C(CC)=N/OC(C)=O.
What is the InChIKey of [(E)-6-cyanononan-3-ylideneamino] acetate?
The InChIKey is ZXMWVBIDLANJBK-WYMLVPIESA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-6-11(9-13)7-8-12(5-2)14-16-10(3)15/h11H,4-8H2,1-3H3/b14-12+.
What are the key properties of [(E)-6-cyanononan-3-ylideneamino] acetate?
[(E)-6-cyanononan-3-ylideneamino] acetate has a molecular weight of 224.30 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-cyanononan-3-ylideneamino] acetate is sourced from PubChem (CID 118511280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).