2-methylidene-N-propylbutanediamide

C8H14N2O2 — CID 87805288

IUPAC2-methylidene-N-propylbutanediamide
SMILESC=C(CC(N)=O)C(=O)NCCC
InChIInChI=1S/C8H14N2O2/c1-3-4-10-8(12)6(2)5-7(9)11/h2-5H2,1H3,(H2,9,11)(H,10,12)
InChIKeyJGXJKOZKVSLZKA-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.06
Rot. Bonds5

About 2-methylidene-N-propylbutanediamide

2-methylidene-N-propylbutanediamide (PubChem CID 87805288) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methylidene-N-propylbutanediamide.

Molecular Properties

Compound Name2-methylidene-N-propylbutanediamide
PubChem CID87805288
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-methylidene-N-propylbutanediamide
SMILESC=C(CC(N)=O)C(=O)NCCC
InChIInChI=1S/C8H14N2O2/c1-3-4-10-8(12)6(2)5-7(9)11/h2-5H2,1H3,(H2,9,11)(H,10,12)
InChIKeyJGXJKOZKVSLZKA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-propylbutanediamide?
The IUPAC name of 2-methylidene-N-propylbutanediamide (CID 87805288) is 2-methylidene-N-propylbutanediamide.
What is the SMILES notation for 2-methylidene-N-propylbutanediamide?
The canonical SMILES for 2-methylidene-N-propylbutanediamide is C=C(CC(N)=O)C(=O)NCCC.
What is the InChIKey of 2-methylidene-N-propylbutanediamide?
The InChIKey is JGXJKOZKVSLZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-4-10-8(12)6(2)5-7(9)11/h2-5H2,1H3,(H2,9,11)(H,10,12).
What are the key properties of 2-methylidene-N-propylbutanediamide?
2-methylidene-N-propylbutanediamide 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 2-methylidene-N-propylbutanediamide is sourced from PubChem (CID 87805288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).