methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C12H12FNO3 — CID 90152281

IUPACmethyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)cc(F)c2c1OCC1CC21
InChIInChI=1S/C12H12FNO3/c1-16-12(15)10-8(14)3-7(13)9-6-2-5(6)4-17-11(9)10/h3,5-6H,2,4,14H2,1H3
InChIKeyGDNUKNBSFBCKIB-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.69
Rot. Bonds1

About methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 90152281) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID90152281
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)cc(F)c2c1OCC1CC21
InChIInChI=1S/C12H12FNO3/c1-16-12(15)10-8(14)3-7(13)9-6-2-5(6)4-17-11(9)10/h3,5-6H,2,4,14H2,1H3
InChIKeyGDNUKNBSFBCKIB-UHFFFAOYSA-N
XLogP1.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
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 methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 90152281) is methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is COC(=O)c1c(N)cc(F)c2c1OCC1CC21.
What is the InChIKey of methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is GDNUKNBSFBCKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-16-12(15)10-8(14)3-7(13)9-6-2-5(6)4-17-11(9)10/h3,5-6H,2,4,14H2,1H3.
What are the key properties of methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 90152281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).