7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C18H11NO4 — CID 86100953

IUPAC7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNc1cc2c3c(cccc3c1Oc1ccccc1)C(=O)OC2=O
InChIInChI=1S/C18H11NO4/c19-14-9-13-15-11(16(14)22-10-5-2-1-3-6-10)7-4-8-12(15)17(20)23-18(13)21/h1-9H,19H2
InChIKeyXXFPZONUJZDXRW-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.52
Rot. Bonds2

About 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 86100953) has the molecular formula C18H11NO4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID86100953
Molecular FormulaC18H11NO4
Molecular Weight305.29 g/mol
Exact Mass305.07
IUPAC Name7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNc1cc2c3c(cccc3c1Oc1ccccc1)C(=O)OC2=O
InChIInChI=1S/C18H11NO4/c19-14-9-13-15-11(16(14)22-10-5-2-1-3-6-10)7-4-8-12(15)17(20)23-18(13)21/h1-9H,19H2
InChIKeyXXFPZONUJZDXRW-UHFFFAOYSA-N
XLogP3.52
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 54008366
2-phenoxy-3-phenylaniline
CID 68786698
8-[2-[2-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)oxy]phenyl]phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 4303036
3-(3-aminophenyl)-2-phenoxyaniline
CID 68785952
2-amino-1-phenoxyanthracene-9,10-dione
CID 2847914
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CID 54456647
7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 12680923
3-N-(3-amino-2-phenoxyphenyl)-2-phenoxybenzene-1,3-diamine
CID 139931817
2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine
CID 175023268
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
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CID 14617994

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 86100953) is 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is Nc1cc2c3c(cccc3c1Oc1ccccc1)C(=O)OC2=O.
What is the InChIKey of 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is XXFPZONUJZDXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO4/c19-14-9-13-15-11(16(14)22-10-5-2-1-3-6-10)7-4-8-12(15)17(20)23-18(13)21/h1-9H,19H2.
What are the key properties of 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 305.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-phenoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 86100953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).