ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide

C11H18N2O — CID 143328611

IUPACethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
SMILESC#CC/N=C/C(=C\C)NC(C)=O.CC
InChIInChI=1S/C9H12N2O.C2H6/c1-4-6-10-7-9(5-2)11-8(3)12;1-2/h1,5,7H,6H2,2-3H3,(H,11,12);1-2H3/b9-5+,10-7+;
InChIKeyCEBHZYBYWJRLOG-QYVYXNNQSA-N
MW194.28 g/mol
LogP1.76
Rot. Bonds3

About ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide

ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide (PubChem CID 143328611) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide.

Molecular Properties

Compound Nameethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
PubChem CID143328611
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Nameethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
SMILESC#CC/N=C/C(=C\C)NC(C)=O.CC
InChIInChI=1S/C9H12N2O.C2H6/c1-4-6-10-7-9(5-2)11-8(3)12;1-2/h1,5,7H,6H2,2-3H3,(H,11,12);1-2H3/b9-5+,10-7+;
InChIKeyCEBHZYBYWJRLOG-QYVYXNNQSA-N
XLogP1.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-iminobut-2-en-2-yl]-2,2-dimethylpropanamide
CID 143282267
N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne
CID 143610218
ethane;N-(3-ethenyliminoprop-1-en-2-yl)acetamide
CID 145084292
ethane;N-[(E)-1-methyliminobut-2-en-2-yl]acetamide
CID 170568844
N-[(E)-1-ethyliminobut-2-en-2-yl]propanamide;molecular hydrogen
CID 170752068
ethane;N-[(E)-1-ethyliminobut-2-en-2-yl]acetamide;molecular hydrogen
CID 170752129
N-[(E)-1-ethyliminobut-2-en-2-yl]-2-methylpropanamide;molecular hydrogen
CID 170752207
ethane;N-[(2E)-1-iminopenta-2,4-dien-2-yl]acetamide;molecular hydrogen
CID 172329473
N-(4-iminobut-2-en-2-yl)acetamide
CID 173515650
N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
CID 143328612
N-[(E)-1-methyliminobut-2-en-2-yl]acetamide
CID 147769597
N-[(E)-1-ethyliminobut-2-en-2-yl]propanamide
CID 170752069

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
The IUPAC name of ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide (CID 143328611) is ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide.
What is the SMILES notation for ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
The canonical SMILES for ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide is C#CC/N=C/C(=C\C)NC(C)=O.CC.
What is the InChIKey of ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
The InChIKey is CEBHZYBYWJRLOG-QYVYXNNQSA-N. The full InChI is InChI=1S/C9H12N2O.C2H6/c1-4-6-10-7-9(5-2)11-8(3)12;1-2/h1,5,7H,6H2,2-3H3,(H,11,12);1-2H3/b9-5+,10-7+;.
What are the key properties of ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide has a molecular weight of 194.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide is sourced from PubChem (CID 143328611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).