(1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide

C16H11ClF3N5O2 — CID 122608213

IUPAC(1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)/N=c1\cc(C(F)(F)F)ccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H11ClF3N5O2/c1-27-24-12(7-21)15(26)23-14-6-11(16(18,19)20)4-5-25(14)9-10-2-3-13(17)22-8-10/h2-6,8H,9H2,1H3/b23-14+,24-12+
InChIKeyCHRSBTOCWQPSPS-HSBKSVSWSA-N
MW397.74 g/mol
LogP2.56
Rot. Bonds4

About (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide

(1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide (PubChem CID 122608213) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide
PubChem CID122608213
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC Name(1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide
SMILESCO/N=C(\C#N)C(=O)/N=c1\cc(C(F)(F)F)ccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H11ClF3N5O2/c1-27-24-12(7-21)15(26)23-14-6-11(16(18,19)20)4-5-25(14)9-10-2-3-13(17)22-8-10/h2-6,8H,9H2,1H3/b23-14+,24-12+
InChIKeyCHRSBTOCWQPSPS-HSBKSVSWSA-N
XLogP2.56
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-Carbamoyl-N-((6-chloro-3-pyridinyl)methyl)-N-methylethanimidamide
CID 73325014
Flupyrimin
CID 14127920
[1-[(6-Chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide
CID 10967824
4-[(6-Chloro-3-pyridinyl)methyl]-6-(methoxyamino)-2,3-dihydropyrazin-5-one
CID 10869295
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide
CID 10912901
[1-[(6-Chloro-3-pyridinyl)methyl]-4-methyl-5-oxopiperazin-2-ylidene]cyanamide
CID 10891159
Acetamiprid metabolite IM-1-2
CID 16760147
(6-Chloro-3-pyridinyl)methyl-(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)cyanamide
CID 76330710
N-[N-[(6-chloropyridin-3-yl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030446
N-[N-[(6-chloropyridin-3-yl)methyl]-N-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030450
N-[N-[(6-chloropyridin-3-yl)methyl]-N-ethylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 17788591
N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
CID 23658609

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide (CID 122608213) is (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide is CO/N=C(\C#N)C(=O)/N=c1\cc(C(F)(F)F)ccn1Cc1ccc(Cl)nc1.
What is the InChIKey of (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
The InChIKey is CHRSBTOCWQPSPS-HSBKSVSWSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c1-27-24-12(7-21)15(26)23-14-6-11(16(18,19)20)4-5-25(14)9-10-2-3-13(17)22-8-10/h2-6,8H,9H2,1H3/b23-14+,24-12+.
What are the key properties of (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide?
(1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide has a molecular weight of 397.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 122608213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).