10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid

C14H11NO5S — CID 131728433

IUPAC10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
SMILESNc1cccc2c1Oc1ccc(C(=O)O)cc1S(=O)(=O)C2
InChIInChI=1S/C14H11NO5S/c15-10-3-1-2-9-7-21(18,19)12-6-8(14(16)17)4-5-11(12)20-13(9)10/h1-6H,7,15H2,(H,16,17)
InChIKeyHXMYCDADCJZRSL-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.05
Rot. Bonds1

About 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid

10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid (PubChem CID 131728433) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid.

Molecular Properties

Compound Name10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
PubChem CID131728433
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
SMILESNc1cccc2c1Oc1ccc(C(=O)O)cc1S(=O)(=O)C2
InChIInChI=1S/C14H11NO5S/c15-10-3-1-2-9-7-21(18,19)12-6-8(14(16)17)4-5-11(12)20-13(9)10/h1-6H,7,15H2,(H,16,17)
InChIKeyHXMYCDADCJZRSL-UHFFFAOYSA-N
XLogP2.05
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
The IUPAC name of 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid (CID 131728433) is 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid.
What is the SMILES notation for 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
The canonical SMILES for 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid is Nc1cccc2c1Oc1ccc(C(=O)O)cc1S(=O)(=O)C2.
What is the InChIKey of 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
The InChIKey is HXMYCDADCJZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c15-10-3-1-2-9-7-21(18,19)12-6-8(14(16)17)4-5-11(12)20-13(9)10/h1-6H,7,15H2,(H,16,17).
What are the key properties of 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid?
10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid is sourced from PubChem (CID 131728433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).