ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine

C11H24N2O — CID 143662794

IUPACethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C/C.CC.CNC(C)=O.[H][H]
InChIInChI=1S/C6H9N.C3H7NO.C2H6.H2/c1-3-4-5-6-7-2;1-3(5)4-2;1-2;/h3-6H,2H2,1H3;1-2H3,(H,4,5);1-2H3;1H/b4-3-,6-5-;;;
InChIKeyFOEHVWNHECVXLQ-DBFHPDGTSA-N
MW200.33 g/mol
LogP2.80
Rot. Bonds2

About ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine

ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine (PubChem CID 143662794) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine
PubChem CID143662794
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Nameethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C/C.CC.CNC(C)=O.[H][H]
InChIInChI=1S/C6H9N.C3H7NO.C2H6.H2/c1-3-4-5-6-7-2;1-3(5)4-2;1-2;/h3-6H,2H2,1H3;1-2H3,(H,4,5);1-2H3;1H/b4-3-,6-5-;;;
InChIKeyFOEHVWNHECVXLQ-DBFHPDGTSA-N
XLogP2.80
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.80
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'}

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Related Compounds

N-[(1E,3E)-5-fluorohexa-1,3,5-trienyl]acetamide
CID 167498199
(2E,4Z)-N-methyl-5-(methylideneamino)penta-2,4-dienamide
CID 90245545
N-[(1E,3Z)-hexa-1,3,5-trienyl]propanamide
CID 90443538
(Z)-prop-1-en-1-amine;N-[(Z)-prop-1-enyl]acetamide
CID 91341676
N-[(1Z,3Z)-penta-1,3-dienyl]acetamide
CID 130315071
N-[(1E,3E)-hexa-1,3,5-trienyl]acetamide
CID 139637655
N-[(1Z)-buta-1,3-dienyl]acetamide;ethane
CID 141911313
N-[(1E,3Z)-hexa-1,3,5-trienyl]acetamide
CID 142112903
ethane;(3Z)-penta-1,3-diene;N-[(E)-prop-1-enyl]acetamide
CID 143137226
ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide
CID 143328533
N-[2-[[(1E,3Z)-5-methyliminopenta-1,3-dienyl]amino]ethyl]acetamide
CID 143956409
N-[2-(2H-pyridin-1-yl)ethenyl]acetamide
CID 155669274

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine (CID 143662794) is ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine is C=N/C=C\C=C/C.CC.CNC(C)=O.[H][H].
What is the InChIKey of ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine?
The InChIKey is FOEHVWNHECVXLQ-DBFHPDGTSA-N. The full InChI is InChI=1S/C6H9N.C3H7NO.C2H6.H2/c1-3-4-5-6-7-2;1-3(5)4-2;1-2;/h3-6H,2H2,1H3;1-2H3,(H,4,5);1-2H3;1H/b4-3-,6-5-;;;.
What are the key properties of ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine?
ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine has a molecular weight of 200.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine is sourced from PubChem (CID 143662794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).