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

C9H14N2O2 — CID 118511427

IUPAC[(E)-1-cyanohexan-3-ylideneamino] acetate
SMILESCCC/C(CCC#N)=N\OC(C)=O
InChIInChI=1S/C9H14N2O2/c1-3-5-9(6-4-7-10)11-13-8(2)12/h3-6H2,1-2H3/b11-9+
InChIKeyXTPQHAMRHSUOPO-PKNBQFBNSA-N
MW182.22 g/mol
LogP2.01
Rot. Bonds5

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

[(E)-1-cyanohexan-3-ylideneamino] acetate (PubChem CID 118511427) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(E)-1-cyanohexan-3-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-cyanohexan-3-ylideneamino] acetate
PubChem CID118511427
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name[(E)-1-cyanohexan-3-ylideneamino] acetate
SMILESCCC/C(CCC#N)=N\OC(C)=O
InChIInChI=1S/C9H14N2O2/c1-3-5-9(6-4-7-10)11-13-8(2)12/h3-6H2,1-2H3/b11-9+
InChIKeyXTPQHAMRHSUOPO-PKNBQFBNSA-N
XLogP2.01
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.01
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-cyanohexan-3-ylideneamino] acetate?
The IUPAC name of [(E)-1-cyanohexan-3-ylideneamino] acetate (CID 118511427) is [(E)-1-cyanohexan-3-ylideneamino] acetate.
What is the SMILES notation for [(E)-1-cyanohexan-3-ylideneamino] acetate?
The canonical SMILES for [(E)-1-cyanohexan-3-ylideneamino] acetate is CCC/C(CCC#N)=N\OC(C)=O.
What is the InChIKey of [(E)-1-cyanohexan-3-ylideneamino] acetate?
The InChIKey is XTPQHAMRHSUOPO-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-5-9(6-4-7-10)11-13-8(2)12/h3-6H2,1-2H3/b11-9+.
What are the key properties of [(E)-1-cyanohexan-3-ylideneamino] acetate?
[(E)-1-cyanohexan-3-ylideneamino] acetate has a molecular weight of 182.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanohexan-3-ylideneamino] acetate is sourced from PubChem (CID 118511427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).