methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate

C16H11ClF3N3O7 — CID 88622919

IUPACmethyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
SMILESCOC(=O)COC(=NO)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N3O7/c1-28-13(24)7-29-14(22-25)10-5-9(2-3-12(10)23(26)27)30-15-11(17)4-8(6-21-15)16(18,19)20/h2-6,25H,7H2,1H3
InChIKeyASKTZMQAONHPNK-UHFFFAOYSA-N
MW449.73 g/mol
LogP3.78
Rot. Bonds6

About methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate

methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate (PubChem CID 88622919) has the molecular formula C16H11ClF3N3O7 and a molecular weight of 449.73 g/mol. Its IUPAC name is methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
PubChem CID88622919
Molecular FormulaC16H11ClF3N3O7
Molecular Weight449.73 g/mol
Exact Mass449.02
IUPAC Namemethyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
SMILESCOC(=O)COC(=NO)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3N3O7/c1-28-13(24)7-29-14(22-25)10-5-9(2-3-12(10)23(26)27)30-15-11(17)4-8(6-21-15)16(18,19)20/h2-6,25H,7H2,1H3
InChIKeyASKTZMQAONHPNK-UHFFFAOYSA-N
XLogP3.78
TPSA133.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
CID 70440955
2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
CID 19932417
4-amino-1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-4-diethoxyphosphorylbutan-1-one
CID 88667168
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate
CID 67922644
[[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzoyl]amino]methyl-octan-4-yloxyphosphinic acid
CID 88666664
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
CID 173070868
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58737181

Frequently Asked Questions

What is the IUPAC name of methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate?
The IUPAC name of methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate (CID 88622919) is methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate.
What is the SMILES notation for methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate?
The canonical SMILES for methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate is COC(=O)COC(=NO)c1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate?
The InChIKey is ASKTZMQAONHPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O7/c1-28-13(24)7-29-14(22-25)10-5-9(2-3-12(10)23(26)27)30-15-11(17)4-8(6-21-15)16(18,19)20/h2-6,25H,7H2,1H3.
What are the key properties of methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate?
methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate has a molecular weight of 449.73 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate is sourced from PubChem (CID 88622919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).