1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

C11H17ClN2O2 — CID 107902510

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(C/C=C/Cl)C1=O
InChIInChI=1S/C11H17ClN2O2/c1-3-11(2)10(16)14(7-4-6-12)8-5-9(15)13-11/h4,6H,3,5,7-8H2,1-2H3,(H,13,15)/b6-4+
InChIKeyRDKXSBOBYIMZFI-GQCTYLIASA-N
MW244.72 g/mol
LogP1.26
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 107902510) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID107902510
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(C/C=C/Cl)C1=O
InChIInChI=1S/C11H17ClN2O2/c1-3-11(2)10(16)14(7-4-6-12)8-5-9(15)13-11/h4,6H,3,5,7-8H2,1-2H3,(H,13,15)/b6-4+
InChIKeyRDKXSBOBYIMZFI-GQCTYLIASA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

3-ethyl-3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-2,5-dione
CID 64968274
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64883460
3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 106210859
3-ethyl-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 64970696
3-ethyl-3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958170
1-[(2-bromophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64881928
3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 105375827
3-ethyl-1-(3-ethylpentan-2-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64971625
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 107902225
3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
CID 64967685
3-ethyl-3-methyl-1-(5-methylhexan-2-yl)-1,4-diazepane-2,5-dione
CID 64971507
1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64962399

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (CID 107902510) is 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(C/C=C/Cl)C1=O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is RDKXSBOBYIMZFI-GQCTYLIASA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-3-11(2)10(16)14(7-4-6-12)8-5-9(15)13-11/h4,6H,3,5,7-8H2,1-2H3,(H,13,15)/b6-4+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 244.72 g/mol, XLogP of 1.26, 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]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107902510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).