2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

C18H17N3O4 — CID 91088083

IUPAC2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESCOc1cc(C2NC(=O)c3cccc4c3N2CCC4N=O)ccc1O
InChIInChI=1S/C18H17N3O4/c1-25-15-9-10(5-6-14(15)22)17-19-18(23)12-4-2-3-11-13(20-24)7-8-21(17)16(11)12/h2-6,9,13,17,22H,7-8H2,1H3,(H,19,23)
InChIKeyUBDKOCBVRYNXFV-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.86
Rot. Bonds3

About 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (PubChem CID 91088083) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
PubChem CID91088083
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESCOc1cc(C2NC(=O)c3cccc4c3N2CCC4N=O)ccc1O
InChIInChI=1S/C18H17N3O4/c1-25-15-9-10(5-6-14(15)22)17-19-18(23)12-4-2-3-11-13(20-24)7-8-21(17)16(11)12/h2-6,9,13,17,22H,7-8H2,1H3,(H,19,23)
InChIKeyUBDKOCBVRYNXFV-UHFFFAOYSA-N
XLogP2.86
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (CID 91088083) is 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is COc1cc(C2NC(=O)c3cccc4c3N2CCC4N=O)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The InChIKey is UBDKOCBVRYNXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-25-15-9-10(5-6-14(15)22)17-19-18(23)12-4-2-3-11-13(20-24)7-8-21(17)16(11)12/h2-6,9,13,17,22H,7-8H2,1H3,(H,19,23).
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one has a molecular weight of 339.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is sourced from PubChem (CID 91088083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).