5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one

C13H14ClN3O3 — CID 138389083

IUPAC5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(C)C1c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H14ClN3O3/c1-17-10(12(15)16-13(17)18)7-5-8(14)11-9(6-7)19-3-2-4-20-11/h5-6,10H,2-4H2,1H3,(H2,15,16,18)
InChIKeyWVUWFKYBHDGZPT-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.17
Rot. Bonds1

About 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one

5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one (PubChem CID 138389083) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one.

Molecular Properties

Compound Name5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one
PubChem CID138389083
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(C)C1c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H14ClN3O3/c1-17-10(12(15)16-13(17)18)7-5-8(14)11-9(6-7)19-3-2-4-20-11/h5-6,10H,2-4H2,1H3,(H2,15,16,18)
InChIKeyWVUWFKYBHDGZPT-UHFFFAOYSA-N
XLogP2.17
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-imino-1-methylimidazolidin-2-one
CID 138388244
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-imino-1-propylimidazolidin-2-one
CID 138389112
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
CID 43810369
trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
CID 93299644
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-2,3-dihydroquinazolin-4-one
CID 167905920
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-iminoimidazolidin-2-one
CID 138390221
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4,4-dimethyl-1,3-thiazolidine
CID 66230381
(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25387959
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948
4-bromo-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylpyridazin-3-one
CID 133303035
(4R)-3'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 41096525

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one?
The IUPAC name of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one (CID 138389083) is 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one.
What is the SMILES notation for 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one?
The canonical SMILES for 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one is [H]/N=C1\NC(=O)N(C)C1c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one?
The InChIKey is WVUWFKYBHDGZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-17-10(12(15)16-13(17)18)7-5-8(14)11-9(6-7)19-3-2-4-20-11/h5-6,10H,2-4H2,1H3,(H2,15,16,18).
What are the key properties of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one?
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one has a molecular weight of 295.73 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-imino-1-methylimidazolidin-2-one is sourced from PubChem (CID 138389083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).