4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one

C13H12ClN3O3 — CID 82997542

IUPAC4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one
SMILESO=C1NC(NC2CC2)=NC1c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c14-8-3-6(4-9-11(8)20-5-19-9)10-12(18)17-13(16-10)15-7-1-2-7/h3-4,7,10H,1-2,5H2,(H2,15,16,17,18)
InChIKeyKBJDVICPSVQOBK-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.35
Rot. Bonds2

About 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one

4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one (PubChem CID 82997542) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one.

Molecular Properties

Compound Name4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one
PubChem CID82997542
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one
SMILESO=C1NC(NC2CC2)=NC1c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c14-8-3-6(4-9-11(8)20-5-19-9)10-12(18)17-13(16-10)15-7-1-2-7/h3-4,7,10H,1-2,5H2,(H2,15,16,17,18)
InChIKeyKBJDVICPSVQOBK-UHFFFAOYSA-N
XLogP1.35
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one?
The IUPAC name of 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one (CID 82997542) is 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one.
What is the SMILES notation for 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one?
The canonical SMILES for 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one is O=C1NC(NC2CC2)=NC1c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one?
The InChIKey is KBJDVICPSVQOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-8-3-6(4-9-11(8)20-5-19-9)10-12(18)17-13(16-10)15-7-1-2-7/h3-4,7,10H,1-2,5H2,(H2,15,16,17,18).
What are the key properties of 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one?
4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one has a molecular weight of 293.71 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-1,4-dihydroimidazol-5-one is sourced from PubChem (CID 82997542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).