[(E)-1-cyanoheptan-3-ylideneamino] acetate

C10H16N2O2 — CID 118511456

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

About [(E)-1-cyanoheptan-3-ylideneamino] acetate

[(E)-1-cyanoheptan-3-ylideneamino] acetate (PubChem CID 118511456) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(E)-1-cyanoheptan-3-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-cyanoheptan-3-ylideneamino] acetate
PubChem CID118511456
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name[(E)-1-cyanoheptan-3-ylideneamino] acetate
SMILESCCCC/C(CCC#N)=N\OC(C)=O
InChIInChI=1S/C10H16N2O2/c1-3-4-6-10(7-5-8-11)12-14-9(2)13/h3-7H2,1-2H3/b12-10+
InChIKeyGHVIRTSNHHVKEL-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': '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-cyanoheptan-3-ylideneamino] acetate?
The IUPAC name of [(E)-1-cyanoheptan-3-ylideneamino] acetate (CID 118511456) is [(E)-1-cyanoheptan-3-ylideneamino] acetate.
What is the SMILES notation for [(E)-1-cyanoheptan-3-ylideneamino] acetate?
The canonical SMILES for [(E)-1-cyanoheptan-3-ylideneamino] acetate is CCCC/C(CCC#N)=N\OC(C)=O.
What is the InChIKey of [(E)-1-cyanoheptan-3-ylideneamino] acetate?
The InChIKey is GHVIRTSNHHVKEL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-4-6-10(7-5-8-11)12-14-9(2)13/h3-7H2,1-2H3/b12-10+.
What are the key properties of [(E)-1-cyanoheptan-3-ylideneamino] acetate?
[(E)-1-cyanoheptan-3-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-3-ylideneamino] acetate is sourced from PubChem (CID 118511456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).