N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide

C14H18N2O2 — CID 54138171

IUPACN-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide
SMILESCC=CC(=O)n1cc2c(c1)CC(NC(C)=O)CC2
InChIInChI=1S/C14H18N2O2/c1-3-4-14(18)16-8-11-5-6-13(15-10(2)17)7-12(11)9-16/h3-4,8-9,13H,5-7H2,1-2H3,(H,15,17)
InChIKeyNZERCBDZPNWSLH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.70
Rot. Bonds2

About N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide

N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide (PubChem CID 54138171) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide
PubChem CID54138171
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide
SMILESCC=CC(=O)n1cc2c(c1)CC(NC(C)=O)CC2
InChIInChI=1S/C14H18N2O2/c1-3-4-14(18)16-8-11-5-6-13(15-10(2)17)7-12(11)9-16/h3-4,8-9,13H,5-7H2,1-2H3,(H,15,17)
InChIKeyNZERCBDZPNWSLH-UHFFFAOYSA-N
XLogP1.70
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide?
The IUPAC name of N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide (CID 54138171) is N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide.
What is the SMILES notation for N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide?
The canonical SMILES for N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide is CC=CC(=O)n1cc2c(c1)CC(NC(C)=O)CC2.
What is the InChIKey of N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide?
The InChIKey is NZERCBDZPNWSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-14(18)16-8-11-5-6-13(15-10(2)17)7-12(11)9-16/h3-4,8-9,13H,5-7H2,1-2H3,(H,15,17).
What are the key properties of N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide?
N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide has a molecular weight of 246.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-2-enoyl-4,5,6,7-tetrahydroisoindol-5-yl)acetamide is sourced from PubChem (CID 54138171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).