5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid

C12H8FNO3 — CID 171417597

IUPAC5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid
SMILES[C-]#[N+]c1c(F)cc(C(=O)O)c2c1OCC1CC21
InChIInChI=1S/C12H8FNO3/c1-14-10-8(13)3-7(12(15)16)9-6-2-5(6)4-17-11(9)10/h3,5-6H,2,4H2,(H,15,16)
InChIKeyBOIMKFSNPNKLBJ-UHFFFAOYSA-N
MW233.20 g/mol
LogP2.57
Rot. Bonds1

About 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid

5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid (PubChem CID 171417597) has the molecular formula C12H8FNO3 and a molecular weight of 233.20 g/mol. Its IUPAC name is 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid
PubChem CID171417597
Molecular FormulaC12H8FNO3
Molecular Weight233.20 g/mol
Exact Mass233.05
IUPAC Name5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid
SMILES[C-]#[N+]c1c(F)cc(C(=O)O)c2c1OCC1CC21
InChIInChI=1S/C12H8FNO3/c1-14-10-8(13)3-7(12(15)16)9-6-2-5(6)4-17-11(9)10/h3,5-6H,2,4H2,(H,15,16)
InChIKeyBOIMKFSNPNKLBJ-UHFFFAOYSA-N
XLogP2.57
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid?
The IUPAC name of 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid (CID 171417597) is 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid.
What is the SMILES notation for 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid?
The canonical SMILES for 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid is [C-]#[N+]c1c(F)cc(C(=O)O)c2c1OCC1CC21.
What is the InChIKey of 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid?
The InChIKey is BOIMKFSNPNKLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO3/c1-14-10-8(13)3-7(12(15)16)9-6-2-5(6)4-17-11(9)10/h3,5-6H,2,4H2,(H,15,16).
What are the key properties of 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid?
5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid has a molecular weight of 233.20 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-isocyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-7-carboxylic acid is sourced from PubChem (CID 171417597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).