2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide

C12H14ClN5O — CID 10912901

IUPAC2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide
SMILESCN(C)C(=O)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H14ClN5O/c1-17(2)12(19)11(16-8-14)18(3)7-9-4-5-10(13)15-6-9/h4-6H,7H2,1-3H3/b16-11+
InChIKeyHMSZPFJXPIEETJ-LFIBNONCSA-N
MW279.73 g/mol
LogP1.13
Rot. Bonds2

About 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide

2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide (PubChem CID 10912901) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide
PubChem CID10912901
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide
SMILESCN(C)C(=O)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H14ClN5O/c1-17(2)12(19)11(16-8-14)18(3)7-9-4-5-10(13)15-6-9/h4-6H,7H2,1-3H3/b16-11+
InChIKeyHMSZPFJXPIEETJ-LFIBNONCSA-N
XLogP1.13
TPSA72.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-((6-Chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide
CID 213021
Desnitro-imidacloprid
CID 10130527
Acetamiprid metabolite (IM-1-5)
CID 19967186
N-[(6-chloropyridin-3-yl)methyl]-N-methylacetamide
CID 59843549
(E)-N-((6-chloropyridin-3-yl)methyl)-N'-cyanoethanimidamide
CID 11344811
N'-Carbamoyl-N-((6-chloro-3-pyridinyl)methyl)-N-methylethanimidamide
CID 73325014
3-((6-Chloropyridin-3-yl)methyl)imidazolidine-2,4-dione
CID 20114087
NTN33893-4-keto-urea
CID 122226815
1-{4-[(6-Chloro-3-pyridinyl)methyl]piperazino}-1-ethanone
CID 1473079
2-CL-pyridine,cyanoguanidyl derivative
CID 9837580
2-Chloro-5-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 9855832
(6-Chloro-3-pyridinyl)methyl-trimethylazanium
CID 9877853

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide (CID 10912901) is 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide is CN(C)C(=O)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide?
The InChIKey is HMSZPFJXPIEETJ-LFIBNONCSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-17(2)12(19)11(16-8-14)18(3)7-9-4-5-10(13)15-6-9/h4-6H,7H2,1-3H3/b16-11+.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide?
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide has a molecular weight of 279.73 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide is sourced from PubChem (CID 10912901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).