1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea

C13H16N4O4 — CID 14627698

IUPAC1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea
SMILESCNC(=O)NC1c2cc3nonc3cc2OC(C)(C)C1O
InChIInChI=1S/C13H16N4O4/c1-13(2)11(18)10(15-12(19)14-3)6-4-7-8(17-21-16-7)5-9(6)20-13/h4-5,10-11,18H,1-3H3,(H2,14,15,19)
InChIKeySYOMKEDMHNDWOV-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.72
Rot. Bonds1

About 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea

1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea (PubChem CID 14627698) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea.

Molecular Properties

Compound Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea
PubChem CID14627698
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea
SMILESCNC(=O)NC1c2cc3nonc3cc2OC(C)(C)C1O
InChIInChI=1S/C13H16N4O4/c1-13(2)11(18)10(15-12(19)14-3)6-4-7-8(17-21-16-7)5-9(6)20-13/h4-5,10-11,18H,1-3H3,(H2,14,15,19)
InChIKeySYOMKEDMHNDWOV-UHFFFAOYSA-N
XLogP0.72
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea?
The IUPAC name of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea (CID 14627698) is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea.
What is the SMILES notation for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea?
The canonical SMILES for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea is CNC(=O)NC1c2cc3nonc3cc2OC(C)(C)C1O.
What is the InChIKey of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea?
The InChIKey is SYOMKEDMHNDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-13(2)11(18)10(15-12(19)14-3)6-4-7-8(17-21-16-7)5-9(6)20-13/h4-5,10-11,18H,1-3H3,(H2,14,15,19).
What are the key properties of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea?
1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea has a molecular weight of 292.30 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-3-methylurea is sourced from PubChem (CID 14627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).