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

C8H3F3N2O3 — CID 169353904

IUPAC2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O3/c9-8(10,11)5-1-2-7(13(15)16)6(3-5)12-4-14/h1-3H
InChIKeyBCTGRXQKNFMAQD-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.58
Rot. Bonds2

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

2-isocyanato-1-nitro-4-(trifluoromethyl)benzene (PubChem CID 169353904) has the molecular formula C8H3F3N2O3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
PubChem CID169353904
Molecular FormulaC8H3F3N2O3
Molecular Weight232.12 g/mol
Exact Mass232.01
IUPAC Name2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N2O3/c9-8(10,11)5-1-2-7(13(15)16)6(3-5)12-4-14/h1-3H
InChIKeyBCTGRXQKNFMAQD-UHFFFAOYSA-N
XLogP2.58
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
CID 21286621
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
[2-nitro-4-(trifluoromethyl)phenyl]imino-triphenyl-λ5-phosphane
CID 4120894
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
CID 169352505
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene
CID 161140943
CID 175469139
CID 175469139

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene (CID 169353904) is 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene is O=C=Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene?
The InChIKey is BCTGRXQKNFMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O3/c9-8(10,11)5-1-2-7(13(15)16)6(3-5)12-4-14/h1-3H.
What are the key properties of 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene?
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene has a molecular weight of 232.12 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 169353904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).