1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea

C12H13BrN2O3 — CID 47198970

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)NC1CC1
InChIInChI=1S/C12H13BrN2O3/c13-8-5-10-11(18-4-3-17-10)6-9(8)15-12(16)14-7-1-2-7/h5-7H,1-4H2,(H2,14,15,16)
InChIKeyATQNFHNTYUOOJJ-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.50
Rot. Bonds2

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea (PubChem CID 47198970) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
PubChem CID47198970
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
SMILESO=C(Nc1cc2c(cc1Br)OCCO2)NC1CC1
InChIInChI=1S/C12H13BrN2O3/c13-8-5-10-11(18-4-3-17-10)6-9(8)15-12(16)14-7-1-2-7/h5-7H,1-4H2,(H2,14,15,16)
InChIKeyATQNFHNTYUOOJJ-UHFFFAOYSA-N
XLogP2.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 55695702
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea
CID 51928226
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075076
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
CID 43702346
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
1-cyclobutyl-3-(2,4-dibromophenyl)urea
CID 115617878
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18081378
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-diphenylacetamide
CID 2567069
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 60852954
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide
CID 64561845

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea (CID 47198970) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea is O=C(Nc1cc2c(cc1Br)OCCO2)NC1CC1.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea?
The InChIKey is ATQNFHNTYUOOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-5-10-11(18-4-3-17-10)6-9(8)15-12(16)14-7-1-2-7/h5-7H,1-4H2,(H2,14,15,16).
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea has a molecular weight of 313.15 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea is sourced from PubChem (CID 47198970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).