methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate

C12H9BrO4 — CID 102547389

IUPACmethyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
SMILESCOC(=O)C12CC1C(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C12H9BrO4/c1-16-11(15)12-5-8(12)10(14)7-4-6(13)2-3-9(7)17-12/h2-4,8H,5H2,1H3
InChIKeySOKHQAKXQXESPD-UHFFFAOYSA-N
MW297.10 g/mol
LogP1.96
Rot. Bonds1

About methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate

methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate (PubChem CID 102547389) has the molecular formula C12H9BrO4 and a molecular weight of 297.10 g/mol. Its IUPAC name is methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
PubChem CID102547389
Molecular FormulaC12H9BrO4
Molecular Weight297.10 g/mol
Exact Mass295.97
IUPAC Namemethyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
SMILESCOC(=O)C12CC1C(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C12H9BrO4/c1-16-11(15)12-5-8(12)10(14)7-4-6(13)2-3-9(7)17-12/h2-4,8H,5H2,1H3
InChIKeySOKHQAKXQXESPD-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1aS,7aS)-5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 98468946
methyl 5-fluoro-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547387
(1aS,7aS)-5-methyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 98468909
(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 97034444
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
dimethyl 3,6-dibromofluorene-9,9-dicarboxylate
CID 139293216
ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 82239917
methyl (2R)-6-bromo-3-(4-bromo-2-chlorophenyl)-2-(2-methoxy-2-oxoethyl)-4-oxo-1,3-benzoxazine-2-carboxylate
CID 6977641
methyl (2S)-6-bromo-2-[(2S)-6-bromo-2-methoxycarbonyl-3-oxo-1H-inden-2-yl]-3-oxo-1H-indene-2-carboxylate
CID 164686557
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
CID 172559859
6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
CID 143944320

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The IUPAC name of methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate (CID 102547389) is methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate.
What is the SMILES notation for methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The canonical SMILES for methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate is COC(=O)C12CC1C(=O)c1cc(Br)ccc1O2.
What is the InChIKey of methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The InChIKey is SOKHQAKXQXESPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4/c1-16-11(15)12-5-8(12)10(14)7-4-6(13)2-3-9(7)17-12/h2-4,8H,5H2,1H3.
What are the key properties of methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate has a molecular weight of 297.10 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate is sourced from PubChem (CID 102547389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).