5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate

C15H6ClF3N2O5 — CID 12893309

IUPAC5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
SMILESO=C=NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H6ClF3N2O5/c16-11-5-8(15(17,18)19)1-4-13(11)26-9-2-3-12(21(24)25)10(6-9)14(23)20-7-22/h1-6H
InChIKeyGWOOFVHBXYRNMG-UHFFFAOYSA-N
MW386.67 g/mol
LogP4.54
Rot. Bonds4

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate (PubChem CID 12893309) has the molecular formula C15H6ClF3N2O5 and a molecular weight of 386.67 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
PubChem CID12893309
Molecular FormulaC15H6ClF3N2O5
Molecular Weight386.67 g/mol
Exact Mass385.99
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
SMILESO=C=NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H6ClF3N2O5/c16-11-5-8(15(17,18)19)1-4-13(11)26-9-2-3-12(21(24)25)10(6-9)14(23)20-7-22/h1-6H
InChIKeyGWOOFVHBXYRNMG-UHFFFAOYSA-N
XLogP4.54
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-hydroxy-N'-methylsulfonyl-2-nitrobenzenecarboximidamide
CID 154043596
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-(2-sulfanylethyl)benzamide
CID 13259765
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate (CID 12893309) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate is O=C=NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate?
The InChIKey is GWOOFVHBXYRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF3N2O5/c16-11-5-8(15(17,18)19)1-4-13(11)26-9-2-3-12(21(24)25)10(6-9)14(23)20-7-22/h1-6H.
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate?
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate has a molecular weight of 386.67 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate is sourced from PubChem (CID 12893309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).