5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid

C11H9F2NO3 — CID 90071890

IUPAC5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid
SMILESNc1ccc2c(c1C(=O)O)OCC1C2C1(F)F
InChIInChI=1S/C11H9F2NO3/c12-11(13)5-3-17-9-4(8(5)11)1-2-6(14)7(9)10(15)16/h1-2,5,8H,3,14H2,(H,15,16)
InChIKeyQUEQDOAQAYGLIZ-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.71
Rot. Bonds1

About 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid

5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid (PubChem CID 90071890) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid
PubChem CID90071890
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid
SMILESNc1ccc2c(c1C(=O)O)OCC1C2C1(F)F
InChIInChI=1S/C11H9F2NO3/c12-11(13)5-3-17-9-4(8(5)11)1-2-6(14)7(9)10(15)16/h1-2,5,8H,3,14H2,(H,15,16)
InChIKeyQUEQDOAQAYGLIZ-UHFFFAOYSA-N
XLogP1.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid (CID 90071890) is 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid is Nc1ccc2c(c1C(=O)O)OCC1C2C1(F)F.
What is the InChIKey of 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is QUEQDOAQAYGLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c12-11(13)5-3-17-9-4(8(5)11)1-2-6(14)7(9)10(15)16/h1-2,5,8H,3,14H2,(H,15,16).
What are the key properties of 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid?
5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 241.19 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 90071890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).