N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide

C10H11ClN4 — CID 117064438

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide
SMILES[2H]C([2H])([2H])N(Cc1ccc(Cl)nc1)/C(C)=N/C#N
InChIInChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+/i2D3
InChIKeyWCXDHFDTOYPNIE-WZAFYLDHSA-N
MW225.70 g/mol
LogP2.07
Rot. Bonds3

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide (PubChem CID 117064438) has the molecular formula C10H11ClN4 and a molecular weight of 225.70 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide
PubChem CID117064438
Molecular FormulaC10H11ClN4
Molecular Weight225.70 g/mol
Exact Mass225.09
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide
SMILES[2H]C([2H])([2H])N(Cc1ccc(Cl)nc1)/C(C)=N/C#N
InChIInChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+/i2D3
InChIKeyWCXDHFDTOYPNIE-WZAFYLDHSA-N
XLogP2.07
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-((6-Chloropyridin-3-yl)methyl)-1,3-thiazolidin-2-ylidene)cyanamide
CID 115224
N-((6-Chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide
CID 213021
Desnitro-imidacloprid
CID 10130527
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CID 86418
Acetamiprid metabolite (IM-1-5)
CID 19967186
2-Chloro-5-trichloromethylpyridine
CID 50293
1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitroso-
CID 183033
6-Chloro-N-methyl-3-pyridinemethanamine
CID 11094883
N-[(6-chloropyridin-3-yl)methyl]-N-methylacetamide
CID 59843549
Dimethyl-pyridin-3-ylmethyl-amine
CID 7330459
Thiacloprid amide
CID 86222983
3-[(6-Chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-imine
CID 9859386

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide (CID 117064438) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide is [2H]C([2H])([2H])N(Cc1ccc(Cl)nc1)/C(C)=N/C#N.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide?
The InChIKey is WCXDHFDTOYPNIE-WZAFYLDHSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+/i2D3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide?
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide has a molecular weight of 225.70 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(trideuteriomethyl)ethanimidamide is sourced from PubChem (CID 117064438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).