methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate

C18H13F3N4O5 — CID 70440781

IUPACmethyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
SMILESCNC(=O)N=C(OC)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13F3N4O5/c1-23-17(26)24-16(29-2)13-8-12(4-5-14(13)25(27)28)30-15-6-3-11(18(19,20)21)7-10(15)9-22/h3-8H,1-2H3,(H,23,26)
InChIKeyNEHFOBGPSAMUJS-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.01
Rot. Bonds4

About methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate

methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate (PubChem CID 70440781) has the molecular formula C18H13F3N4O5 and a molecular weight of 422.32 g/mol. Its IUPAC name is methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate.

Molecular Properties

Compound Namemethyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
PubChem CID70440781
Molecular FormulaC18H13F3N4O5
Molecular Weight422.32 g/mol
Exact Mass422.08
IUPAC Namemethyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
SMILESCNC(=O)N=C(OC)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13F3N4O5/c1-23-17(26)24-16(29-2)13-8-12(4-5-14(13)25(27)28)30-15-6-3-11(18(19,20)21)7-10(15)9-22/h3-8H,1-2H3,(H,23,26)
InChIKeyNEHFOBGPSAMUJS-UHFFFAOYSA-N
XLogP4.01
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154
[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
CID 57006201
[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88708574
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
CID 154173821
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
CID 88666555
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
CID 54509361
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
methyl 2-cyano-5-(2,4-dichlorophenoxy)-N-(methylcarbamoyl)benzenecarboximidate
CID 54298244
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;4-hydroxy-3,5-diiodobenzonitrile
CID 70135487

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate?
The IUPAC name of methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate (CID 70440781) is methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate.
What is the SMILES notation for methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate?
The canonical SMILES for methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate is CNC(=O)N=C(OC)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate?
The InChIKey is NEHFOBGPSAMUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O5/c1-23-17(26)24-16(29-2)13-8-12(4-5-14(13)25(27)28)30-15-6-3-11(18(19,20)21)7-10(15)9-22/h3-8H,1-2H3,(H,23,26).
What are the key properties of methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate?
methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate has a molecular weight of 422.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate is sourced from PubChem (CID 70440781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).