1,3-bis(2,1,3-benzoxadiazol-5-yl)urea

C13H8N6O3 — CID 69090481

IUPAC1,3-bis(2,1,3-benzoxadiazol-5-yl)urea
SMILESO=C(Nc1ccc2nonc2c1)Nc1ccc2nonc2c1
InChIInChI=1S/C13H8N6O3/c20-13(14-7-1-3-9-11(5-7)18-21-16-9)15-8-2-4-10-12(6-8)19-22-17-10/h1-6H,(H2,14,15,20)
InChIKeyYEQKQMKLYNEQCY-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.40
Rot. Bonds2

About 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea

1,3-bis(2,1,3-benzoxadiazol-5-yl)urea (PubChem CID 69090481) has the molecular formula C13H8N6O3 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea.

Molecular Properties

Compound Name1,3-bis(2,1,3-benzoxadiazol-5-yl)urea
PubChem CID69090481
Molecular FormulaC13H8N6O3
Molecular Weight296.25 g/mol
Exact Mass296.07
IUPAC Name1,3-bis(2,1,3-benzoxadiazol-5-yl)urea
SMILESO=C(Nc1ccc2nonc2c1)Nc1ccc2nonc2c1
InChIInChI=1S/C13H8N6O3/c20-13(14-7-1-3-9-11(5-7)18-21-16-9)15-8-2-4-10-12(6-8)19-22-17-10/h1-6H,(H2,14,15,20)
InChIKeyYEQKQMKLYNEQCY-UHFFFAOYSA-N
XLogP2.40
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,1,3-benzoxadiazol-5-yl)-3-(3,5-dichlorophenyl)urea
CID 167797088
N-(2,1,3-benzoxadiazol-5-yl)-2-chloroacetamide
CID 166432071
2,1,3-benzoxadiazole-5-carboxamide
CID 22335030
[N-(2,1,3-benzoxadiazol-5-yl)-N'-cyclooctylcarbamimidoyl] 2-aminoacetate
CID 70422606
methyl 4-(quinoxalin-6-ylcarbamoylamino)benzoate
CID 3934673
1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea
CID 753189
1,3-bis(4-trimethylsilylphenyl)urea
CID 591689
2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 135108522
1-(3,4-dimethylphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 126141306
N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzoxadiazol-5-amine
CID 13189706
1-(2,4-dimethylphenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885528
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea?
The IUPAC name of 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea (CID 69090481) is 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea.
What is the SMILES notation for 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea?
The canonical SMILES for 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea is O=C(Nc1ccc2nonc2c1)Nc1ccc2nonc2c1.
What is the InChIKey of 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea?
The InChIKey is YEQKQMKLYNEQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O3/c20-13(14-7-1-3-9-11(5-7)18-21-16-9)15-8-2-4-10-12(6-8)19-22-17-10/h1-6H,(H2,14,15,20).
What are the key properties of 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea?
1,3-bis(2,1,3-benzoxadiazol-5-yl)urea has a molecular weight of 296.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,1,3-benzoxadiazol-5-yl)urea is sourced from PubChem (CID 69090481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).