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

C15H11N3O3 — CID 46860052

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H11N3O3/c16-8-10-1-3-11(4-2-10)17-15(19)18-12-5-6-13-14(7-12)21-9-20-13/h1-7H,9H2,(H2,17,18,19)
InChIKeyNRWJIHWFDKNUNL-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.93
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea (PubChem CID 46860052) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
PubChem CID46860052
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H11N3O3/c16-8-10-1-3-11(4-2-10)17-15(19)18-12-5-6-13-14(7-12)21-9-20-13/h1-7H,9H2,(H2,17,18,19)
InChIKeyNRWJIHWFDKNUNL-UHFFFAOYSA-N
XLogP2.93
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-(4-cyanophenyl)pyridine-3,5-dicarboxamide
CID 109109030
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(2-amino-1,2-dicyanoethenyl)-3-(1,3-benzodioxol-5-yl)urea
CID 146158017
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-cyanophenyl)phenoxy]propanamide
CID 7670550
6-(1,3-benzodioxol-5-ylamino)-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109164804

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea (CID 46860052) is 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea?
The InChIKey is NRWJIHWFDKNUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-8-10-1-3-11(4-2-10)17-15(19)18-12-5-6-13-14(7-12)21-9-20-13/h1-7H,9H2,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea has a molecular weight of 281.27 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea is sourced from PubChem (CID 46860052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).