N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide

C18H11F3N2O6 — CID 2910312

IUPACN-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C18H11F3N2O6/c19-18(20,21)9-28-13-7-11(6-12(8-13)23(26)27)22-16(24)15-5-10-3-1-2-4-14(10)17(25)29-15/h1-8H,9H2,(H,22,24)
InChIKeyGBVJZSDDSJANJJ-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.89
Rot. Bonds5

About N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide

N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide (PubChem CID 2910312) has the molecular formula C18H11F3N2O6 and a molecular weight of 408.29 g/mol. Its IUPAC name is N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
PubChem CID2910312
Molecular FormulaC18H11F3N2O6
Molecular Weight408.29 g/mol
Exact Mass408.06
IUPAC NameN-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1)c1cc2ccccc2c(=O)o1
InChIInChI=1S/C18H11F3N2O6/c19-18(20,21)9-28-13-7-11(6-12(8-13)23(26)27)22-16(24)15-5-10-3-1-2-4-14(10)17(25)29-15/h1-8H,9H2,(H,22,24)
InChIKeyGBVJZSDDSJANJJ-UHFFFAOYSA-N
XLogP3.89
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
CID 4903893
N-(3-methoxy-5-nitrophenyl)-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19412890
1-(3-acetylphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678240
1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1220137
1-(3-chloro-4-fluorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678216
1-(2,5-dichlorophenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678219
5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19465527
6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
CID 175652000
N-(4-acetylphenyl)-1-oxoisochromene-3-carboxamide
CID 753024
5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19458779
1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19678332

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide (CID 2910312) is N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide is O=C(Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1)c1cc2ccccc2c(=O)o1.
What is the InChIKey of N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide?
The InChIKey is GBVJZSDDSJANJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O6/c19-18(20,21)9-28-13-7-11(6-12(8-13)23(26)27)22-16(24)15-5-10-3-1-2-4-14(10)17(25)29-15/h1-8H,9H2,(H,22,24).
What are the key properties of N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide?
N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide has a molecular weight of 408.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 2910312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).