N-[(1E)-buta-1,3-dienyl]-N-methylformamide

C6H9NO — CID 58812160

IUPACN-[(1E)-buta-1,3-dienyl]-N-methylformamide
SMILESC=C/C=C/N(C)C=O
InChIInChI=1S/C6H9NO/c1-3-4-5-7(2)6-8/h3-6H,1H2,2H3/b5-4+
InChIKeyVORQECAWDIGXFG-SNAWJCMRSA-N
MW111.14 g/mol
LogP0.77
Rot. Bonds3

About N-[(1E)-buta-1,3-dienyl]-N-methylformamide

N-[(1E)-buta-1,3-dienyl]-N-methylformamide (PubChem CID 58812160) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N-methylformamide
PubChem CID58812160
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N-methylformamide
SMILESC=C/C=C/N(C)C=O
InChIInChI=1S/C6H9NO/c1-3-4-5-7(2)6-8/h3-6H,1H2,2H3/b5-4+
InChIKeyVORQECAWDIGXFG-SNAWJCMRSA-N
XLogP0.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-methylformamide?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-methylformamide (CID 58812160) is N-[(1E)-buta-1,3-dienyl]-N-methylformamide.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-methylformamide?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-methylformamide is C=C/C=C/N(C)C=O.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-methylformamide?
The InChIKey is VORQECAWDIGXFG-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-4-5-7(2)6-8/h3-6H,1H2,2H3/b5-4+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-methylformamide?
N-[(1E)-buta-1,3-dienyl]-N-methylformamide has a molecular weight of 111.14 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-N-methylformamide is sourced from PubChem (CID 58812160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).