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

C7H10N2O — CID 142217475

IUPACN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide
SMILESC=C/C(=C\N=C)NC(C)=O
InChIInChI=1S/C7H10N2O/c1-4-7(5-8-3)9-6(2)10/h4-5H,1,3H2,2H3,(H,9,10)/b7-5+
InChIKeyWMBCZFDVBQYZNK-FNORWQNLSA-N
MW138.17 g/mol
LogP0.85
Rot. Bonds3

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

N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide (PubChem CID 142217475) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide
PubChem CID142217475
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide
SMILESC=C/C(=C\N=C)NC(C)=O
InChIInChI=1S/C7H10N2O/c1-4-7(5-8-3)9-6(2)10/h4-5H,1,3H2,2H3,(H,9,10)/b7-5+
InChIKeyWMBCZFDVBQYZNK-FNORWQNLSA-N
XLogP0.85
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.85
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-[(3Z)-4-(aminomethylideneamino)buta-1,3-dien-2-yl]propanamide
CID 89156185
N-(3-methyliminoprop-1-en-2-yl)prop-2-enamide
CID 90098249
N-[4-(methylideneamino)buta-1,3-dien-2-yl]acetamide
CID 91435828
N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]acetamide
CID 122679488
N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
CID 137490218
N-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]acetamide
CID 137490373
N-[(3E,5E)-6-aminohexa-1,3,5-trien-3-yl]acetamide
CID 142251913
N-[(1Z,3E)-1-(ethylideneamino)penta-1,3-dien-3-yl]acetamide
CID 143106770
ethane;6-methyl-1H-pyrazin-2-one
CID 143690096
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]propanamide
CID 144540773
N-(3-ethenyliminoprop-1-en-2-yl)acetamide
CID 145083664
ethane;N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]acetamide
CID 145561481

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide?
The IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide (CID 142217475) is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide.
What is the SMILES notation for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide?
The canonical SMILES for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide is C=C/C(=C\N=C)NC(C)=O.
What is the InChIKey of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide?
The InChIKey is WMBCZFDVBQYZNK-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10N2O/c1-4-7(5-8-3)9-6(2)10/h4-5H,1,3H2,2H3,(H,9,10)/b7-5+.
What are the key properties of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide?
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide has a molecular weight of 138.17 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide is sourced from PubChem (CID 142217475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).