1-isocyano-2-nitro-4-(trifluoromethyl)benzene

C8H3F3N2O2 — CID 2759461

IUPAC1-isocyano-2-nitro-4-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4H
InChIKeyRSXOIQWCBRUZFC-UHFFFAOYSA-N
MW216.12 g/mol
LogP3.16
Rot. Bonds1

About 1-isocyano-2-nitro-4-(trifluoromethyl)benzene

1-isocyano-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2759461) has the molecular formula C8H3F3N2O2 and a molecular weight of 216.12 g/mol. Its IUPAC name is 1-isocyano-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-isocyano-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2759461
Molecular FormulaC8H3F3N2O2
Molecular Weight216.12 g/mol
Exact Mass216.01
IUPAC Name1-isocyano-2-nitro-4-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4H
InChIKeyRSXOIQWCBRUZFC-UHFFFAOYSA-N
XLogP3.16
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-isocyano-2-nitro-4-(trifluoromethyl)benzene (CID 2759461) is 1-isocyano-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-isocyano-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-isocyano-2-nitro-4-(trifluoromethyl)benzene is [C-]#[N+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-isocyano-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is RSXOIQWCBRUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4H.
What are the key properties of 1-isocyano-2-nitro-4-(trifluoromethyl)benzene?
1-isocyano-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 216.12 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2759461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).