7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

C12H13NO4 — CID 90117639

IUPAC7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESNc1ccc2c(c1C(=O)O)OCC1OCCC21
InChIInChI=1S/C12H13NO4/c13-8-2-1-7-6-3-4-16-9(6)5-17-11(7)10(8)12(14)15/h1-2,6,9H,3-5,13H2,(H,14,15)
InChIKeyDIDWSSOBBITKAH-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.23
Rot. Bonds1

About 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (PubChem CID 90117639) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.

Molecular Properties

Compound Name7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
PubChem CID90117639
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESNc1ccc2c(c1C(=O)O)OCC1OCCC21
InChIInChI=1S/C12H13NO4/c13-8-2-1-7-6-3-4-16-9(6)5-17-11(7)10(8)12(14)15/h1-2,6,9H,3-5,13H2,(H,14,15)
InChIKeyDIDWSSOBBITKAH-UHFFFAOYSA-N
XLogP1.23
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The IUPAC name of 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (CID 90117639) is 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.
What is the SMILES notation for 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The canonical SMILES for 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is Nc1ccc2c(c1C(=O)O)OCC1OCCC21.
What is the InChIKey of 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The InChIKey is DIDWSSOBBITKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c13-8-2-1-7-6-3-4-16-9(6)5-17-11(7)10(8)12(14)15/h1-2,6,9H,3-5,13H2,(H,14,15).
What are the key properties of 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is sourced from PubChem (CID 90117639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).