[(E)-1-cyanononan-5-ylideneamino] acetate

C12H20N2O2 — CID 118511351

IUPAC[(E)-1-cyanononan-5-ylideneamino] acetate
SMILESCCCC/C(CCCCC#N)=N\OC(C)=O
InChIInChI=1S/C12H20N2O2/c1-3-4-8-12(14-16-11(2)15)9-6-5-7-10-13/h3-9H2,1-2H3/b14-12+
InChIKeyAKUZGWMWHGOQHQ-WYMLVPIESA-N
MW224.30 g/mol
LogP3.18
Rot. Bonds8

About [(E)-1-cyanononan-5-ylideneamino] acetate

[(E)-1-cyanononan-5-ylideneamino] acetate (PubChem CID 118511351) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(E)-1-cyanononan-5-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-cyanononan-5-ylideneamino] acetate
PubChem CID118511351
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name[(E)-1-cyanononan-5-ylideneamino] acetate
SMILESCCCC/C(CCCCC#N)=N\OC(C)=O
InChIInChI=1S/C12H20N2O2/c1-3-4-8-12(14-16-11(2)15)9-6-5-7-10-13/h3-9H2,1-2H3/b14-12+
InChIKeyAKUZGWMWHGOQHQ-WYMLVPIESA-N
XLogP3.18
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-cyanononan-5-ylideneamino] acetate?
The IUPAC name of [(E)-1-cyanononan-5-ylideneamino] acetate (CID 118511351) is [(E)-1-cyanononan-5-ylideneamino] acetate.
What is the SMILES notation for [(E)-1-cyanononan-5-ylideneamino] acetate?
The canonical SMILES for [(E)-1-cyanononan-5-ylideneamino] acetate is CCCC/C(CCCCC#N)=N\OC(C)=O.
What is the InChIKey of [(E)-1-cyanononan-5-ylideneamino] acetate?
The InChIKey is AKUZGWMWHGOQHQ-WYMLVPIESA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-4-8-12(14-16-11(2)15)9-6-5-7-10-13/h3-9H2,1-2H3/b14-12+.
What are the key properties of [(E)-1-cyanononan-5-ylideneamino] acetate?
[(E)-1-cyanononan-5-ylideneamino] acetate has a molecular weight of 224.30 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanononan-5-ylideneamino] acetate is sourced from PubChem (CID 118511351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).