[(E)-4-cyanohexan-2-ylideneamino] acetate

C9H14N2O2 — CID 118511282

IUPAC[(E)-4-cyanohexan-2-ylideneamino] acetate
SMILESCCC(C#N)C/C(C)=N/OC(C)=O
InChIInChI=1S/C9H14N2O2/c1-4-9(6-10)5-7(2)11-13-8(3)12/h9H,4-5H2,1-3H3/b11-7+
InChIKeyZRTXNPDCQJDQQR-YRNVUSSQSA-N
MW182.22 g/mol
LogP1.87
Rot. Bonds4

About [(E)-4-cyanohexan-2-ylideneamino] acetate

[(E)-4-cyanohexan-2-ylideneamino] acetate (PubChem CID 118511282) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(E)-4-cyanohexan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-4-cyanohexan-2-ylideneamino] acetate
PubChem CID118511282
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name[(E)-4-cyanohexan-2-ylideneamino] acetate
SMILESCCC(C#N)C/C(C)=N/OC(C)=O
InChIInChI=1S/C9H14N2O2/c1-4-9(6-10)5-7(2)11-13-8(3)12/h9H,4-5H2,1-3H3/b11-7+
InChIKeyZRTXNPDCQJDQQR-YRNVUSSQSA-N
XLogP1.87
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.87
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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Related Compounds

[(Z)-(4-cyanocyclooctylidene)amino] acetate
CID 118511271
[(4-Cyanocyclooctylidene)amino] acetate
CID 118511272
[(Z)-(2-cyanocyclobutylidene)amino] acetate
CID 118511274
[(E)-6-cyanononan-3-ylideneamino] acetate
CID 118511280
[(E)-5-cyanooctan-3-ylideneamino] acetate
CID 118511311
[(E)-(3-cyanocyclononylidene)amino] acetate
CID 118511327
[(E)-1-(2-cyanocyclohexyl)ethylideneamino] acetate
CID 118511410
[(E)-1-cyanohexan-3-ylideneamino] acetate
CID 118511427
[(E)-5-cyanooctan-2-ylideneamino] acetate
CID 118511473
[(E)-1-cyanopentan-3-ylideneamino] acetate
CID 118511475
[1-(3-Cyanocyclohexyl)ethylideneamino] acetate
CID 118511483
[(E)-(4-cyanocycloundecylidene)amino] acetate
CID 118511489

Frequently Asked Questions

What is the IUPAC name of [(E)-4-cyanohexan-2-ylideneamino] acetate?
The IUPAC name of [(E)-4-cyanohexan-2-ylideneamino] acetate (CID 118511282) is [(E)-4-cyanohexan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-4-cyanohexan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-4-cyanohexan-2-ylideneamino] acetate is CCC(C#N)C/C(C)=N/OC(C)=O.
What is the InChIKey of [(E)-4-cyanohexan-2-ylideneamino] acetate?
The InChIKey is ZRTXNPDCQJDQQR-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-9(6-10)5-7(2)11-13-8(3)12/h9H,4-5H2,1-3H3/b11-7+.
What are the key properties of [(E)-4-cyanohexan-2-ylideneamino] acetate?
[(E)-4-cyanohexan-2-ylideneamino] acetate has a molecular weight of 182.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-cyanohexan-2-ylideneamino] acetate is sourced from PubChem (CID 118511282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).