2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid

C11H10F3NO2 — CID 88801901

IUPAC2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1c(C)cccc1C
InChIInChI=1S/C9H9N.C2HF3O2/c1-7-5-4-6-8(2)9(7)10-3;3-2(4,5)1(6)7/h4-6H,1-2H3;(H,6,7)
InChIKeyIMKLGPGRGMGIHF-UHFFFAOYSA-N
MW245.20 g/mol
LogP3.49
Rot. Bonds

About 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid

2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid (PubChem CID 88801901) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid
PubChem CID88801901
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1c(C)cccc1C
InChIInChI=1S/C9H9N.C2HF3O2/c1-7-5-4-6-8(2)9(7)10-3;3-2(4,5)1(6)7/h4-6H,1-2H3;(H,6,7)
InChIKeyIMKLGPGRGMGIHF-UHFFFAOYSA-N
XLogP3.49
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid (CID 88801901) is 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[C-]#[N+]c1c(C)cccc1C.
What is the InChIKey of 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid?
The InChIKey is IMKLGPGRGMGIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C2HF3O2/c1-7-5-4-6-8(2)9(7)10-3;3-2(4,5)1(6)7/h4-6H,1-2H3;(H,6,7).
What are the key properties of 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid?
2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid has a molecular weight of 245.20 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88801901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).