[(E)-1-cyanopropan-2-ylideneamino] acetate

C6H8N2O2 — CID 118511509

IUPAC[(E)-1-cyanopropan-2-ylideneamino] acetate
SMILESCC(=O)O/N=C(\C)CC#N
InChIInChI=1S/C6H8N2O2/c1-5(3-4-7)8-10-6(2)9/h3H2,1-2H3/b8-5+
InChIKeyNQQDQMOMUSLMSO-VMPITWQZSA-N
MW140.14 g/mol
LogP0.84
Rot. Bonds2

About [(E)-1-cyanopropan-2-ylideneamino] acetate

[(E)-1-cyanopropan-2-ylideneamino] acetate (PubChem CID 118511509) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is [(E)-1-cyanopropan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-cyanopropan-2-ylideneamino] acetate
PubChem CID118511509
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name[(E)-1-cyanopropan-2-ylideneamino] acetate
SMILESCC(=O)O/N=C(\C)CC#N
InChIInChI=1S/C6H8N2O2/c1-5(3-4-7)8-10-6(2)9/h3H2,1-2H3/b8-5+
InChIKeyNQQDQMOMUSLMSO-VMPITWQZSA-N
XLogP0.84
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.84
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-cyanopropan-2-ylideneamino] acetate?
The IUPAC name of [(E)-1-cyanopropan-2-ylideneamino] acetate (CID 118511509) is [(E)-1-cyanopropan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-1-cyanopropan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-1-cyanopropan-2-ylideneamino] acetate is CC(=O)O/N=C(\C)CC#N.
What is the InChIKey of [(E)-1-cyanopropan-2-ylideneamino] acetate?
The InChIKey is NQQDQMOMUSLMSO-VMPITWQZSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-5(3-4-7)8-10-6(2)9/h3H2,1-2H3/b8-5+.
What are the key properties of [(E)-1-cyanopropan-2-ylideneamino] acetate?
[(E)-1-cyanopropan-2-ylideneamino] acetate has a molecular weight of 140.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyanopropan-2-ylideneamino] acetate is sourced from PubChem (CID 118511509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).