1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione

C11H17ClN2O2 — CID 107901996

IUPAC1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(C/C=C/Cl)C1=O
InChIInChI=1S/C11H17ClN2O2/c1-7(2)9-11(16)14(6-4-5-12)8(3)10(15)13-9/h4-5,7-9H,6H2,1-3H3,(H,13,15)/b5-4+
InChIKeyCTIKHZXHNNDLAV-SNAWJCMRSA-N
MW244.72 g/mol
LogP1.11
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione

1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 107901996) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
PubChem CID107901996
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C1NC(=O)C(C)N(C/C=C/Cl)C1=O
InChIInChI=1S/C11H17ClN2O2/c1-7(2)9-11(16)14(6-4-5-12)8(3)10(15)13-9/h4-5,7-9H,6H2,1-3H3,(H,13,15)/b5-4+
InChIKeyCTIKHZXHNNDLAV-SNAWJCMRSA-N
XLogP1.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione with MolForge

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Related Compounds

6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-propan-2-ylpiperazine-2,5-dione
CID 107902058
3-butan-2-yl-1-[(E)-but-2-enyl]-6-methylpiperazine-2,5-dione
CID 114013986
3,6-di(butan-2-yl)-1-[(E)-3-chloroprop-2-enyl]piperazine-2,5-dione
CID 107902198
1-(2-ethylbutyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 82934843
1-[(4-ethylphenyl)methyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64872478
6-methyl-1-[(4-methylphenyl)methyl]-3-propan-2-ylpiperazine-2,5-dione
CID 64874446
6-methyl-1-(7-methyloctyl)-3-propan-2-ylpiperazine-2,5-dione
CID 107818513
6-methyl-3-propan-2-yl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 112644998
1-[(E)-but-2-enyl]-3-propan-2-yl-6-propylpiperazine-2,5-dione
CID 107898189
1-(2-butoxyethyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 64873847
6-butan-2-yl-1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine-2,5-dione
CID 107902008
1-hex-5-ynyl-6-methyl-3-propan-2-ylpiperazine-2,5-dione
CID 106210699

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione (CID 107901996) is 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione is CC(C)C1NC(=O)C(C)N(C/C=C/Cl)C1=O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is CTIKHZXHNNDLAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-7(2)9-11(16)14(6-4-5-12)8(3)10(15)13-9/h4-5,7-9H,6H2,1-3H3,(H,13,15)/b5-4+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 244.72 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-6-methyl-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 107901996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).