N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide

C13H20N2O3 — CID 58898519

IUPACN-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
SMILESCCCC(CC)NC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H20N2O3/c1-4-6-10(5-2)14-11(16)8-15-12(17)7-9(3)13(15)18/h7,10H,4-6,8H2,1-3H3,(H,14,16)
InChIKeyAHKGSNTXZOGBRH-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.00
Rot. Bonds6

About N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide

N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide (PubChem CID 58898519) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide.

Molecular Properties

Compound NameN-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
PubChem CID58898519
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
SMILESCCCC(CC)NC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C13H20N2O3/c1-4-6-10(5-2)14-11(16)8-15-12(17)7-9(3)13(15)18/h7,10H,4-6,8H2,1-3H3,(H,14,16)
InChIKeyAHKGSNTXZOGBRH-UHFFFAOYSA-N
XLogP1.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
The IUPAC name of N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide (CID 58898519) is N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide.
What is the SMILES notation for N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
The canonical SMILES for N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide is CCCC(CC)NC(=O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
The InChIKey is AHKGSNTXZOGBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-6-10(5-2)14-11(16)8-15-12(17)7-9(3)13(15)18/h7,10H,4-6,8H2,1-3H3,(H,14,16).
What are the key properties of N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide?
N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide has a molecular weight of 252.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-2-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide is sourced from PubChem (CID 58898519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).