1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea

C14H11ClN2O3 — CID 4195203

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11ClN2O3/c15-9-1-3-10(4-2-9)16-14(18)17-11-5-6-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18)
InChIKeyXJPOXFZSJLGUNM-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.71
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea (PubChem CID 4195203) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea
PubChem CID4195203
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11ClN2O3/c15-9-1-3-10(4-2-9)16-14(18)17-11-5-6-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18)
InChIKeyXJPOXFZSJLGUNM-UHFFFAOYSA-N
XLogP3.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1,3-Dioxaindan-5-yl)thiourea
CID 1471599
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenoxy)acetamide
CID 836014
1-(1,3-Benzodioxol-5-yl)-3-(2,4-difluorophenyl)urea
CID 2554270
1-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)urea
CID 3704231
1-(1,3-Benzodioxol-5-yl)-3-(2-fluorophenyl)urea
CID 5043693
1-(1,3-Benzodioxol-5-yl)-3-(3-fluoro-4-methylphenyl)urea
CID 6467995
1-(1,3-Benzodioxol-5-yl)-3-(4-fluoro-2-methylphenyl)urea
CID 17375015
1-(1,3-Benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
1-(1,3-Benzodioxol-5-yl)-3-(3-fluorophenyl)urea
CID 24818572
1-(1,3-Benzodioxol-5-yl)-3-(2-methylphenyl)urea
CID 24818736
N,N'-Bis(1,3-benzodioxol-5-yl)urea
CID 6469762
1-(1,3-Benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 6470323

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea (CID 4195203) is 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea?
The InChIKey is XJPOXFZSJLGUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-9-1-3-10(4-2-9)16-14(18)17-11-5-6-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea has a molecular weight of 290.71 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 4195203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).