3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide

C10H14N4O2 — CID 23461588

IUPAC3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CC(N)C(=O)N1CC1C#N
InChIInChI=1S/C10H14N4O2/c1-2-3-13-9(15)4-8(12)10(16)14-6-7(14)5-11/h2,7-8H,1,3-4,6,12H2,(H,13,15)
InChIKeyBTECDYABKYGIDR-UHFFFAOYSA-N
MW222.25 g/mol
LogP-1.26
Rot. Bonds5

About 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide

3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide (PubChem CID 23461588) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide
PubChem CID23461588
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CC(N)C(=O)N1CC1C#N
InChIInChI=1S/C10H14N4O2/c1-2-3-13-9(15)4-8(12)10(16)14-6-7(14)5-11/h2,7-8H,1,3-4,6,12H2,(H,13,15)
InChIKeyBTECDYABKYGIDR-UHFFFAOYSA-N
XLogP-1.26
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide?
The IUPAC name of 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide (CID 23461588) is 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide.
What is the SMILES notation for 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide?
The canonical SMILES for 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide is C=CCNC(=O)CC(N)C(=O)N1CC1C#N.
What is the InChIKey of 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide?
The InChIKey is BTECDYABKYGIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-2-3-13-9(15)4-8(12)10(16)14-6-7(14)5-11/h2,7-8H,1,3-4,6,12H2,(H,13,15).
What are the key properties of 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide?
3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide has a molecular weight of 222.25 g/mol, XLogP of -1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-cyanoaziridin-1-yl)-4-oxo-N-prop-2-enylbutanamide is sourced from PubChem (CID 23461588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).