N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne

C11H16N2O — CID 143610218

IUPACN-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne
SMILESC#CC.C=C/C(=C\C=N\C)NC(C)=O
InChIInChI=1S/C8H12N2O.C3H4/c1-4-8(5-6-9-3)10-7(2)11;1-3-2/h4-6H,1H2,2-3H3,(H,10,11);1H,2H3/b8-5+,9-6+;
InChIKeyONSSVCOYVCPBKN-OYPDEJHISA-N
MW192.26 g/mol
LogP1.53
Rot. Bonds3

About N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne

N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne (PubChem CID 143610218) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne.

Molecular Properties

Compound NameN-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne
PubChem CID143610218
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC NameN-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne
SMILESC#CC.C=C/C(=C\C=N\C)NC(C)=O
InChIInChI=1S/C8H12N2O.C3H4/c1-4-8(5-6-9-3)10-7(2)11;1-3-2/h4-6H,1H2,2-3H3,(H,10,11);1H,2H3/b8-5+,9-6+;
InChIKeyONSSVCOYVCPBKN-OYPDEJHISA-N
XLogP1.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
N-(2H-azepin-6-yl)acetamide
CID 123439367
6-ethenyl-5-[(Z)-prop-1-enyl]-1H-pyrazin-2-one
CID 134292775
N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
CID 137490218
ethane;5-ethenyl-6-[(Z)-prop-1-enyl]-1H-pyrazin-2-one
CID 141943612
5,6-bis[(Z)-prop-1-enyl]-1H-pyrazin-2-one;ethane
CID 141943683
dimethyl-[(2E)-3-(propanoylamino)penta-2,4-dienylidene]azanium
CID 142111301
ethane;(5E,6E)-6-ethylidene-5-prop-2-enylidenepyrazin-2-one
CID 142957645
N-[(1Z,3E)-1-(ethylideneamino)penta-1,3-dien-3-yl]acetamide
CID 143106770
ethane;N-[(E)-1-prop-2-ynyliminobut-2-en-2-yl]acetamide
CID 143328611

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne?
The IUPAC name of N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne (CID 143610218) is N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne.
What is the SMILES notation for N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne?
The canonical SMILES for N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne is C#CC.C=C/C(=C\C=N\C)NC(C)=O.
What is the InChIKey of N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne?
The InChIKey is ONSSVCOYVCPBKN-OYPDEJHISA-N. The full InChI is InChI=1S/C8H12N2O.C3H4/c1-4-8(5-6-9-3)10-7(2)11;1-3-2/h4-6H,1H2,2-3H3,(H,10,11);1H,2H3/b8-5+,9-6+;.
What are the key properties of N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne?
N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne has a molecular weight of 192.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide;prop-1-yne is sourced from PubChem (CID 143610218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).