4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one

C8H11ClN2O2 — CID 130856183

IUPAC4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one
SMILESC=C(Cl)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C8H11ClN2O2/c1-6(9)8(13)11-4-2-3-10-7(12)5-11/h1-5H2,(H,10,12)
InChIKeyNWRKUBKIGDXHIC-UHFFFAOYSA-N
MW202.64 g/mol
LogP0.09
Rot. Bonds1

About 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one

4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one (PubChem CID 130856183) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one
PubChem CID130856183
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one
SMILESC=C(Cl)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C8H11ClN2O2/c1-6(9)8(13)11-4-2-3-10-7(12)5-11/h1-5H2,(H,10,12)
InChIKeyNWRKUBKIGDXHIC-UHFFFAOYSA-N
XLogP0.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione
CID 43145084
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
CID 65363959
4-(2,2,3,3-tetrafluoropropanoyl)-1,4-diazepan-2-one
CID 103733449
(2S,4S)-4-hydroxy-1-(3-oxo-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 79005333
4-pentanoyl-1,4-diazepan-2-one
CID 62898703
4-(2,2-dimethylbutanoyl)-1,4-diazepan-2-one
CID 62897191
4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366606
4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896852
4-(oxane-4-carbonyl)-1,4-diazepan-2-one
CID 62896279
4-(4-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366220
4-(3-aminobutanoyl)-1,4-diazepan-2-one
CID 65366461

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one (CID 130856183) is 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one is C=C(Cl)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one?
The InChIKey is NWRKUBKIGDXHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-6(9)8(13)11-4-2-3-10-7(12)5-11/h1-5H2,(H,10,12).
What are the key properties of 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one?
4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one has a molecular weight of 202.64 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 130856183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).