methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate

C12H10Br2FNO3 — CID 90152035

IUPACmethyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)cc(F)c2c1OCC1C2C1(Br)Br
InChIInChI=1S/C12H10Br2FNO3/c1-18-11(17)8-6(16)2-5(15)7-9-4(12(9,13)14)3-19-10(7)8/h2,4,9H,3,16H2,1H3
InChIKeyYPOIHAPMVNXPFL-UHFFFAOYSA-N
MW395.02 g/mol
LogP2.79
Rot. Bonds1

About methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate

methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate (PubChem CID 90152035) has the molecular formula C12H10Br2FNO3 and a molecular weight of 395.02 g/mol. Its IUPAC name is methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
PubChem CID90152035
Molecular FormulaC12H10Br2FNO3
Molecular Weight395.02 g/mol
Exact Mass392.90
IUPAC Namemethyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)cc(F)c2c1OCC1C2C1(Br)Br
InChIInChI=1S/C12H10Br2FNO3/c1-18-11(17)8-6(16)2-5(15)7-9-4(12(9,13)14)3-19-10(7)8/h2,4,9H,3,16H2,1H3
InChIKeyYPOIHAPMVNXPFL-UHFFFAOYSA-N
XLogP2.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.02
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate with MolForge

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Related Compounds

methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
CID 86713303
methyl (1aS,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 124582850
methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713369
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate
CID 138697108
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
methyl 2-amino-4,6-diiodobenzoate
CID 131028131
methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
CID 59549391
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate (CID 90152035) is methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate is COC(=O)c1c(N)cc(F)c2c1OCC1C2C1(Br)Br.
What is the InChIKey of methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
The InChIKey is YPOIHAPMVNXPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2FNO3/c1-18-11(17)8-6(16)2-5(15)7-9-4(12(9,13)14)3-19-10(7)8/h2,4,9H,3,16H2,1H3.
What are the key properties of methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate has a molecular weight of 395.02 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 90152035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).