N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide

C9H12N2O — CID 137490218

IUPACN-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
SMILESC=C/C=N/C=C(\C=C)NC(C)=O
InChIInChI=1S/C9H12N2O/c1-4-6-10-7-9(5-2)11-8(3)12/h4-7H,1-2H2,3H3,(H,11,12)/b9-7+,10-6+
InChIKeyQXIQNKGDNZGVKM-IDXDHNASSA-N
MW164.21 g/mol
LogP1.41
Rot. Bonds4

About N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide

N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide (PubChem CID 137490218) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
PubChem CID137490218
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
SMILESC=C/C=N/C=C(\C=C)NC(C)=O
InChIInChI=1S/C9H12N2O/c1-4-6-10-7-9(5-2)11-8(3)12/h4-7H,1-2H2,3H3,(H,11,12)/b9-7+,10-6+
InChIKeyQXIQNKGDNZGVKM-IDXDHNASSA-N
XLogP1.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide?
The IUPAC name of N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide (CID 137490218) is N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide.
What is the SMILES notation for N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide?
The canonical SMILES for N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide is C=C/C=N/C=C(\C=C)NC(C)=O.
What is the InChIKey of N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide?
The InChIKey is QXIQNKGDNZGVKM-IDXDHNASSA-N. The full InChI is InChI=1S/C9H12N2O/c1-4-6-10-7-9(5-2)11-8(3)12/h4-7H,1-2H2,3H3,(H,11,12)/b9-7+,10-6+.
What are the key properties of N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide?
N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide has a molecular weight of 164.21 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide is sourced from PubChem (CID 137490218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).