[(E)-1-cyanoheptan-4-ylideneamino] acetate

C10H16N2O2 — CID 118511387

IUPAC[(E)-1-cyanoheptan-4-ylideneamino] acetate
SMILESCCC/C(CCCC#N)=N\OC(C)=O
InChIInChI=1S/C10H16N2O2/c1-3-6-10(7-4-5-8-11)12-14-9(2)13/h3-7H2,1-2H3/b12-10+
InChIKeyYZMBLTFXQRBSLK-ZRDIBKRKSA-N
MW196.25 g/mol
LogP2.40
Rot. Bonds6

About [(E)-1-cyanoheptan-4-ylideneamino] acetate

[(E)-1-cyanoheptan-4-ylideneamino] acetate (PubChem CID 118511387) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(E)-1-cyanoheptan-4-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-cyanoheptan-4-ylideneamino] acetate
PubChem CID118511387
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name[(E)-1-cyanoheptan-4-ylideneamino] acetate
SMILESCCC/C(CCCC#N)=N\OC(C)=O
InChIInChI=1S/C10H16N2O2/c1-3-6-10(7-4-5-8-11)12-14-9(2)13/h3-7H2,1-2H3/b12-10+
InChIKeyYZMBLTFXQRBSLK-ZRDIBKRKSA-N
XLogP2.40
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.40
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)-1-cyanoheptan-4-ylideneamino] acetate?
The IUPAC name of [(E)-1-cyanoheptan-4-ylideneamino] acetate (CID 118511387) is [(E)-1-cyanoheptan-4-ylideneamino] acetate.
What is the SMILES notation for [(E)-1-cyanoheptan-4-ylideneamino] acetate?
The canonical SMILES for [(E)-1-cyanoheptan-4-ylideneamino] acetate is CCC/C(CCCC#N)=N\OC(C)=O.
What is the InChIKey of [(E)-1-cyanoheptan-4-ylideneamino] acetate?
The InChIKey is YZMBLTFXQRBSLK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-6-10(7-4-5-8-11)12-14-9(2)13/h3-7H2,1-2H3/b12-10+.
What are the key properties of [(E)-1-cyanoheptan-4-ylideneamino] acetate?
[(E)-1-cyanoheptan-4-ylideneamino] acetate has a molecular weight of 196.25 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanoheptan-4-ylideneamino] acetate is sourced from PubChem (CID 118511387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).