7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C12H7NO3 — CID 12680923

IUPAC7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIInChI=1S/C12H7NO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H,13H2
InChIKeyJUFBFZSMKMBCBO-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.73
Rot. Bonds

About 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 12680923) has the molecular formula C12H7NO3 and a molecular weight of 213.19 g/mol. Its IUPAC name is 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID12680923
Molecular FormulaC12H7NO3
Molecular Weight213.19 g/mol
Exact Mass213.04
IUPAC Name7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIInChI=1S/C12H7NO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H,13H2
InChIKeyJUFBFZSMKMBCBO-UHFFFAOYSA-N
XLogP1.73
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 12680923) is 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is Nc1cc2c3c(cccc3c1)C(=O)OC2=O.
What is the InChIKey of 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is JUFBFZSMKMBCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5H,13H2.
What are the key properties of 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 213.19 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 12680923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).