11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

C13H9NO4 — CID 54380420

IUPAC11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESCOc1ccc2cc(N)cc3c2c1C(=O)OC3=O
InChIInChI=1S/C13H9NO4/c1-17-9-3-2-6-4-7(14)5-8-10(6)11(9)13(16)18-12(8)15/h2-5H,14H2,1H3
InChIKeyUZMMMENMFTUKEF-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.74
Rot. Bonds1

About 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (PubChem CID 54380420) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.

Molecular Properties

Compound Name11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
PubChem CID54380420
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESCOc1ccc2cc(N)cc3c2c1C(=O)OC3=O
InChIInChI=1S/C13H9NO4/c1-17-9-3-2-6-4-7(14)5-8-10(6)11(9)13(16)18-12(8)15/h2-5H,14H2,1H3
InChIKeyUZMMMENMFTUKEF-UHFFFAOYSA-N
XLogP1.74
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.74
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 10060912
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(3R)-7-(4-aminophenyl)-8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 153525778
Disodium;4-(4-aminophenoxy)-2-(6-methoxynaphthalen-2-yl)benzene-1,3-dicarboxylate
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Ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
CID 11012733
7-Amino-9-oxoxanthene-2-carboxylic acid
CID 470412
Methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
CID 11077748
8-Amino-2-methylbenzo[c]chromen-6-one
CID 44391907
1-Methoxy-8-aMino-6H-dibenzo[b,d]pyran-6-one
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8-Aminobenzo[c]chromen-6-one
CID 23378936
8-Amino-1-difluoromethoxy-6h-dibenzo(b,d)pyran-6-one
CID 12085085
8-Amino-3-fluoro-10-methylbenzo[c]chromen-6-one
CID 58027133

Frequently Asked Questions

What is the IUPAC name of 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The IUPAC name of 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CID 54380420) is 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.
What is the SMILES notation for 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The canonical SMILES for 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is COc1ccc2cc(N)cc3c2c1C(=O)OC3=O.
What is the InChIKey of 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The InChIKey is UZMMMENMFTUKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c1-17-9-3-2-6-4-7(14)5-8-10(6)11(9)13(16)18-12(8)15/h2-5H,14H2,1H3.
What are the key properties of 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione has a molecular weight of 243.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-6-methoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is sourced from PubChem (CID 54380420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).