2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid

C9H3F3N2O5 — CID 169355626

IUPAC2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
SMILESO=C=Nc1c(C(=O)O)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H3F3N2O5/c10-9(11,12)4-1-5(8(16)17)7(13-3-15)6(2-4)14(18)19/h1-2H,(H,16,17)
InChIKeyKVRADGVZHNZXBF-UHFFFAOYSA-N
MW276.13 g/mol
LogP2.28
Rot. Bonds3

About 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid

2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid (PubChem CID 169355626) has the molecular formula C9H3F3N2O5 and a molecular weight of 276.13 g/mol. Its IUPAC name is 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
PubChem CID169355626
Molecular FormulaC9H3F3N2O5
Molecular Weight276.13 g/mol
Exact Mass276.00
IUPAC Name2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
SMILESO=C=Nc1c(C(=O)O)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H3F3N2O5/c10-9(11,12)4-1-5(8(16)17)7(13-3-15)6(2-4)14(18)19/h1-2H,(H,16,17)
InChIKeyKVRADGVZHNZXBF-UHFFFAOYSA-N
XLogP2.28
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904
CID 175469139
CID 175469139
4-isocyanato-2-nitrobenzoic acid
CID 169352220
2,2-dibromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 15906757
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
2,2-dichloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]ethanimidoyl chloride
CID 139900925
2,2-dichloro-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-fluoroethanimidamide
CID 22617187
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
3-bromo-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2,3,3-tetrafluoropropanimidoyl chloride
CID 139900916

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid (CID 169355626) is 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid is O=C=Nc1c(C(=O)O)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid?
The InChIKey is KVRADGVZHNZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2O5/c10-9(11,12)4-1-5(8(16)17)7(13-3-15)6(2-4)14(18)19/h1-2H,(H,16,17).
What are the key properties of 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid?
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid has a molecular weight of 276.13 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 169355626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).