N-penta-1,4-dienylformamide

C6H9NO — CID 174468643

IUPACN-penta-1,4-dienylformamide
SMILESC=CCC=CNC=O
InChIInChI=1S/C6H9NO/c1-2-3-4-5-7-6-8/h2,4-6H,1,3H2,(H,7,8)
InChIKeyRVZXMBWYBZEKFJ-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.82
Rot. Bonds4

About N-penta-1,4-dienylformamide

N-penta-1,4-dienylformamide (PubChem CID 174468643) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is N-penta-1,4-dienylformamide.

Molecular Properties

Compound NameN-penta-1,4-dienylformamide
PubChem CID174468643
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC NameN-penta-1,4-dienylformamide
SMILESC=CCC=CNC=O
InChIInChI=1S/C6H9NO/c1-2-3-4-5-7-6-8/h2,4-6H,1,3H2,(H,7,8)
InChIKeyRVZXMBWYBZEKFJ-UHFFFAOYSA-N
XLogP0.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-penta-1,4-dienylformamide?
The IUPAC name of N-penta-1,4-dienylformamide (CID 174468643) is N-penta-1,4-dienylformamide.
What is the SMILES notation for N-penta-1,4-dienylformamide?
The canonical SMILES for N-penta-1,4-dienylformamide is C=CCC=CNC=O.
What is the InChIKey of N-penta-1,4-dienylformamide?
The InChIKey is RVZXMBWYBZEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-2-3-4-5-7-6-8/h2,4-6H,1,3H2,(H,7,8).
What are the key properties of N-penta-1,4-dienylformamide?
N-penta-1,4-dienylformamide has a molecular weight of 111.14 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-penta-1,4-dienylformamide is sourced from PubChem (CID 174468643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).