[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium

C12H13Cl3NO2+ — CID 7044220

IUPAC[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
SMILESCc1cc(C)c2c(c1)O[C@@]([NH3+])(C(Cl)(Cl)Cl)CC2=O
InChIInChI=1S/C12H12Cl3NO2/c1-6-3-7(2)10-8(17)5-11(16,12(13,14)15)18-9(10)4-6/h3-4H,5,16H2,1-2H3/p+1/t11-/m1/s1
InChIKeySUXXSHIJUBVHBQ-LLVKDONJSA-O
MW309.60 g/mol
LogP2.58
Rot. Bonds

About [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium

[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium (PubChem CID 7044220) has the molecular formula C12H13Cl3NO2+ and a molecular weight of 309.60 g/mol. Its IUPAC name is [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
PubChem CID7044220
Molecular FormulaC12H13Cl3NO2+
Molecular Weight309.60 g/mol
Exact Mass308.00
IUPAC Name[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
SMILESCc1cc(C)c2c(c1)O[C@@]([NH3+])(C(Cl)(Cl)Cl)CC2=O
InChIInChI=1S/C12H12Cl3NO2/c1-6-3-7(2)10-8(17)5-11(16,12(13,14)15)18-9(10)4-6/h3-4H,5,16H2,1-2H3/p+1/t11-/m1/s1
InChIKeySUXXSHIJUBVHBQ-LLVKDONJSA-O
XLogP2.58
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.60
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-5,7-dimethyl-2-(trichloromethyl)-2,3-dihydro-4H-chromen-4-one
CID 605308
5,7-Dimethyl-2-(trichloromethyl)-4H-chromen-4-one
CID 614929
2-Amino-5,7-dimethyl-2-trifluoromethyl-chroman-4-one
CID 590495
(2S)-2-amino-2-methyl-3H-chromen-4-one
CID 146872933
[5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
CID 4409816
(2R)-2-amino-5,7-dimethyl-2-(trichloromethyl)-3H-chromen-4-one
CID 7044221
[(2S)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
CID 7044222
(2S)-2-amino-5,7-dimethyl-2-(trichloromethyl)-3H-chromen-4-one
CID 7044223
3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one
CID 102000813
2-(1-Aminocyclohexyl)-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106681744
3-Amino-1-(2-methoxy-4,6-dimethylphenyl)-3-methylbutan-1-one
CID 106681750
3-Amino-1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutan-1-one
CID 116915791

Frequently Asked Questions

What is the IUPAC name of [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium?
The IUPAC name of [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium (CID 7044220) is [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium.
What is the SMILES notation for [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium?
The canonical SMILES for [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium is Cc1cc(C)c2c(c1)O[C@@]([NH3+])(C(Cl)(Cl)Cl)CC2=O.
What is the InChIKey of [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium?
The InChIKey is SUXXSHIJUBVHBQ-LLVKDONJSA-O. The full InChI is InChI=1S/C12H12Cl3NO2/c1-6-3-7(2)10-8(17)5-11(16,12(13,14)15)18-9(10)4-6/h3-4H,5,16H2,1-2H3/p+1/t11-/m1/s1.
What are the key properties of [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium?
[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium has a molecular weight of 309.60 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium is sourced from PubChem (CID 7044220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).