N'-butylbut-2-enediamide

C8H14N2O2 — CID 54509665

IUPACN'-butylbut-2-enediamide
SMILESCCCCNC(=O)C=CC(N)=O
InChIInChI=1S/C8H14N2O2/c1-2-3-6-10-8(12)5-4-7(9)11/h4-5H,2-3,6H2,1H3,(H2,9,11)(H,10,12)
InChIKeyYIEYZLFLWMYCAS-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.06
Rot. Bonds5

About N'-butylbut-2-enediamide

N'-butylbut-2-enediamide (PubChem CID 54509665) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is N'-butylbut-2-enediamide.

Molecular Properties

Compound NameN'-butylbut-2-enediamide
PubChem CID54509665
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC NameN'-butylbut-2-enediamide
SMILESCCCCNC(=O)C=CC(N)=O
InChIInChI=1S/C8H14N2O2/c1-2-3-6-10-8(12)5-4-7(9)11/h4-5H,2-3,6H2,1H3,(H2,9,11)(H,10,12)
InChIKeyYIEYZLFLWMYCAS-UHFFFAOYSA-N
XLogP-0.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-butylbut-2-enediamide?
The IUPAC name of N'-butylbut-2-enediamide (CID 54509665) is N'-butylbut-2-enediamide.
What is the SMILES notation for N'-butylbut-2-enediamide?
The canonical SMILES for N'-butylbut-2-enediamide is CCCCNC(=O)C=CC(N)=O.
What is the InChIKey of N'-butylbut-2-enediamide?
The InChIKey is YIEYZLFLWMYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-3-6-10-8(12)5-4-7(9)11/h4-5H,2-3,6H2,1H3,(H2,9,11)(H,10,12).
What are the key properties of N'-butylbut-2-enediamide?
N'-butylbut-2-enediamide has a molecular weight of 170.21 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butylbut-2-enediamide is sourced from PubChem (CID 54509665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).