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

C9H12N2O — CID 143328612

IUPACN-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
SMILESC#CC/N=C/C(=C\C)NC(C)=O
InChIInChI=1S/C9H12N2O/c1-4-6-10-7-9(5-2)11-8(3)12/h1,5,7H,6H2,2-3H3,(H,11,12)/b9-5+,10-7+
InChIKeyBAAJUWUSNLUUJC-FWMCCXIMSA-N
MW164.21 g/mol
LogP0.73
Rot. Bonds3

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

N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide (PubChem CID 143328612) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
PubChem CID143328612
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
SMILESC#CC/N=C/C(=C\C)NC(C)=O
InChIInChI=1S/C9H12N2O/c1-4-6-10-7-9(5-2)11-8(3)12/h1,5,7H,6H2,2-3H3,(H,11,12)/b9-5+,10-7+
InChIKeyBAAJUWUSNLUUJC-FWMCCXIMSA-N
XLogP0.73
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.73
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'}

Analyze N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide
CID 23388689
N-(5-methyliminopenta-1,3-dien-3-yl)acetamide
CID 74046699
N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide
CID 90091431
5-methyl-6-prop-1-ynyl-1H-pyrazin-2-one
CID 122545021
N-(2H-azepin-6-yl)acetamide
CID 123439367
N-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]acetamide
CID 137490373
ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
CID 143328611
N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne
CID 143610218
N-(3-iminoprop-1-en-2-yl)acetamide
CID 166654801
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
The IUPAC name of N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide (CID 143328612) is N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide.
What is the SMILES notation for N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
The canonical SMILES for N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide is C#CC/N=C/C(=C\C)NC(C)=O.
What is the InChIKey of N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
The InChIKey is BAAJUWUSNLUUJC-FWMCCXIMSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-6-10-7-9(5-2)11-8(3)12/h1,5,7H,6H2,2-3H3,(H,11,12)/b9-5+,10-7+.
What are the key properties of N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide?
N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide has a molecular weight of 164.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide is sourced from PubChem (CID 143328612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).