5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one

C13H12ClN3O3 — CID 79967320

IUPAC5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c1-2-3-17-10(12(15)16-13(17)18)7-4-8(14)11-9(5-7)19-6-20-11/h2,4-5,10H,1,3,6H2,(H2,15,16,18)
InChIKeyXOLVKWINSCFQGP-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.09
Rot. Bonds3

About 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one

5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one (PubChem CID 79967320) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one
PubChem CID79967320
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c1-2-3-17-10(12(15)16-13(17)18)7-4-8(14)11-9(5-7)19-6-20-11/h2,4-5,10H,1,3,6H2,(H2,15,16,18)
InChIKeyXOLVKWINSCFQGP-UHFFFAOYSA-N
XLogP2.09
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(7-chloro-1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79961739
5-amino-4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 79967051
5-amino-4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-propyl-4H-imidazol-2-one
CID 79960816
5-amino-4-(2,5-dimethylphenyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 79967427
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
5-amino-4-(3-chlorophenyl)-3-(cyclopropylmethyl)-4H-imidazol-2-one
CID 79968106
5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 103090612
4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one
CID 82997542
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656619
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one (CID 79967320) is 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one is C=CCN1C(=O)N=C(N)C1c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one?
The InChIKey is XOLVKWINSCFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-2-3-17-10(12(15)16-13(17)18)7-4-8(14)11-9(5-7)19-6-20-11/h2,4-5,10H,1,3,6H2,(H2,15,16,18).
What are the key properties of 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one?
5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one has a molecular weight of 293.71 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(7-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enyl-4H-imidazol-2-one is sourced from PubChem (CID 79967320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).