4H-1,3-benzodioxin-6-ylurea

C9H10N2O3 — CID 91180713

IUPAC4H-1,3-benzodioxin-6-ylurea
SMILESNC(=O)Nc1ccc2c(c1)COCO2
InChIInChI=1S/C9H10N2O3/c10-9(12)11-7-1-2-8-6(3-7)4-13-5-14-8/h1-3H,4-5H2,(H3,10,11,12)
InChIKeyCHUBVIWPSXNPOE-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.04
Rot. Bonds1

About 4H-1,3-benzodioxin-6-ylurea

4H-1,3-benzodioxin-6-ylurea (PubChem CID 91180713) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4H-1,3-benzodioxin-6-ylurea.

Molecular Properties

Compound Name4H-1,3-benzodioxin-6-ylurea
PubChem CID91180713
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name4H-1,3-benzodioxin-6-ylurea
SMILESNC(=O)Nc1ccc2c(c1)COCO2
InChIInChI=1S/C9H10N2O3/c10-9(12)11-7-1-2-8-6(3-7)4-13-5-14-8/h1-3H,4-5H2,(H3,10,11,12)
InChIKeyCHUBVIWPSXNPOE-UHFFFAOYSA-N
XLogP1.04
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4H-1,3-benzodioxin-6-yl)-3-phenylurea
CID 69476954
5-(4H-1,3-benzodioxin-6-ylamino)-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
CID 2800106
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentanamide
CID 110837781
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
2-chloro-N-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 43701447
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787891
5-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)furan-2-carboxamide
CID 34441377
1-(1,3-benzodioxol-5-yl)-3-(2-oxo-1,3-dihydroinden-5-yl)urea
CID 164948255

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxin-6-ylurea?
The IUPAC name of 4H-1,3-benzodioxin-6-ylurea (CID 91180713) is 4H-1,3-benzodioxin-6-ylurea.
What is the SMILES notation for 4H-1,3-benzodioxin-6-ylurea?
The canonical SMILES for 4H-1,3-benzodioxin-6-ylurea is NC(=O)Nc1ccc2c(c1)COCO2.
What is the InChIKey of 4H-1,3-benzodioxin-6-ylurea?
The InChIKey is CHUBVIWPSXNPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-9(12)11-7-1-2-8-6(3-7)4-13-5-14-8/h1-3H,4-5H2,(H3,10,11,12).
What are the key properties of 4H-1,3-benzodioxin-6-ylurea?
4H-1,3-benzodioxin-6-ylurea has a molecular weight of 194.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxin-6-ylurea is sourced from PubChem (CID 91180713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).