methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate

C12H8BrF2NO2 — CID 170542170

IUPACmethyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate
SMILES[C-]#[N+][C@]1(c2c(C(=O)OC)ccc(Br)c2F)C[C@@H]1F
InChIInChI=1S/C12H8BrF2NO2/c1-16-12(5-8(12)14)9-6(11(17)18-2)3-4-7(13)10(9)15/h3-4,8H,5H2,2H3/t8-,12+/m0/s1
InChIKeyWIRIIFIZTMCCJT-QPUJVOFHSA-N
MW316.10 g/mol
LogP3.23
Rot. Bonds2

About methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate

methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate (PubChem CID 170542170) has the molecular formula C12H8BrF2NO2 and a molecular weight of 316.10 g/mol. Its IUPAC name is methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate
PubChem CID170542170
Molecular FormulaC12H8BrF2NO2
Molecular Weight316.10 g/mol
Exact Mass314.97
IUPAC Namemethyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate
SMILES[C-]#[N+][C@]1(c2c(C(=O)OC)ccc(Br)c2F)C[C@@H]1F
InChIInChI=1S/C12H8BrF2NO2/c1-16-12(5-8(12)14)9-6(11(17)18-2)3-4-7(13)10(9)15/h3-4,8H,5H2,2H3/t8-,12+/m0/s1
InChIKeyWIRIIFIZTMCCJT-QPUJVOFHSA-N
XLogP3.23
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate with MolForge

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Related Compounds

methyl 4-bromo-2-fluoro-6-(2-fluoro-1-isocyanocyclopropyl)benzoate
CID 170542121
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
methyl 4-bromo-2-ethenyl-3-fluorobenzoate
CID 163372057
methyl 2-[(4R)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 166106222
methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
CID 170981067
4-bromo-2,3-difluoro-N-methoxy-N-methylbenzamide
CID 171366673
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
CID 79841564
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate?
The IUPAC name of methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate (CID 170542170) is methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate is [C-]#[N+][C@]1(c2c(C(=O)OC)ccc(Br)c2F)C[C@@H]1F.
What is the InChIKey of methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate?
The InChIKey is WIRIIFIZTMCCJT-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H8BrF2NO2/c1-16-12(5-8(12)14)9-6(11(17)18-2)3-4-7(13)10(9)15/h3-4,8H,5H2,2H3/t8-,12+/m0/s1.
What are the key properties of methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate?
methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate has a molecular weight of 316.10 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-fluoro-2-[(1S,2S)-2-fluoro-1-isocyanocyclopropyl]benzoate is sourced from PubChem (CID 170542170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).