[(E)-9-cyanononan-2-ylideneamino] acetate

C12H20N2O2 — CID 118511421

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

About [(E)-9-cyanononan-2-ylideneamino] acetate

[(E)-9-cyanononan-2-ylideneamino] acetate (PubChem CID 118511421) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(E)-9-cyanononan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-9-cyanononan-2-ylideneamino] acetate
PubChem CID118511421
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name[(E)-9-cyanononan-2-ylideneamino] acetate
SMILESCC(=O)O/N=C(\C)CCCCCCCC#N
InChIInChI=1S/C12H20N2O2/c1-11(14-16-12(2)15)9-7-5-3-4-6-8-10-13/h3-9H2,1-2H3/b14-11+
InChIKeyHYNLTOLZRHTMCA-SDNWHVSQSA-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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Related Compounds

1-[(Cyclododecylideneamino)oxy]ethanone
CID 5062319
(2Z,3E)-2,3-Bis[(acetyloxy)imino]butanenitrile
CID 9601455
[(E)-octan-2-ylideneamino] acetate
CID 10943164
(Heptan-4-ylideneamino) acetate
CID 12482305
(Octan-2-ylideneamino) acetate
CID 85325162
(Cycloundecylideneamino) acetate
CID 87078754
(Nonan-5-ylideneamino) acetate
CID 87078854
[(E)-octan-3-ylideneamino] acetate
CID 87078979
[(E)-nonan-2-ylideneamino] acetate
CID 87079098
[(E)-heptan-2-ylideneamino] acetate
CID 87079099
[(E)-heptan-3-ylideneamino] acetate
CID 87079103
[(E)-nonan-3-ylideneamino] acetate
CID 87079120

Frequently Asked Questions

What is the IUPAC name of [(E)-9-cyanononan-2-ylideneamino] acetate?
The IUPAC name of [(E)-9-cyanononan-2-ylideneamino] acetate (CID 118511421) is [(E)-9-cyanononan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-9-cyanononan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-9-cyanononan-2-ylideneamino] acetate is CC(=O)O/N=C(\C)CCCCCCCC#N.
What is the InChIKey of [(E)-9-cyanononan-2-ylideneamino] acetate?
The InChIKey is HYNLTOLZRHTMCA-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(14-16-12(2)15)9-7-5-3-4-6-8-10-13/h3-9H2,1-2H3/b14-11+.
What are the key properties of [(E)-9-cyanononan-2-ylideneamino] acetate?
[(E)-9-cyanononan-2-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)-9-cyanononan-2-ylideneamino] acetate is sourced from PubChem (CID 118511421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).