4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene

C8H3F3N2O4 — CID 169355921

IUPAC4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H3F3N2O4/c9-8(10,11)17-7-2-1-5(12-4-14)3-6(7)13(15)16/h1-3H
InChIKeyPITUZPWYMRROKD-UHFFFAOYSA-N
MW248.12 g/mol
LogP2.46
Rot. Bonds3

About 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene

4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene (PubChem CID 169355921) has the molecular formula C8H3F3N2O4 and a molecular weight of 248.12 g/mol. Its IUPAC name is 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
PubChem CID169355921
Molecular FormulaC8H3F3N2O4
Molecular Weight248.12 g/mol
Exact Mass248.00
IUPAC Name4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H3F3N2O4/c9-8(10,11)17-7-2-1-5(12-4-14)3-6(7)13(15)16/h1-3H
InChIKeyPITUZPWYMRROKD-UHFFFAOYSA-N
XLogP2.46
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 52.46
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

4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464
1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine
CID 168606009
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
CID 169352878
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
CID 86652696
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-isothiocyanato-1-methoxy-2-nitrobenzene
CID 50998162
4-isocyanato-2-nitrobenzoic acid
CID 169352220
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene (CID 169355921) is 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene is O=C=Nc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene?
The InChIKey is PITUZPWYMRROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O4/c9-8(10,11)17-7-2-1-5(12-4-14)3-6(7)13(15)16/h1-3H.
What are the key properties of 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene?
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene has a molecular weight of 248.12 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 169355921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).