acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide

C12H15ClN4O2 — CID 172777210

IUPACacetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CC(=O)O
InChIInChI=1S/C10H11ClN4.C2H4O2/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9;1-2(3)4/h3-5H,6H2,1-2H3;1H3,(H,3,4)/b14-8+;
InChIKeyNTNKEDUNHFPGOX-XHIXCECLSA-N
MW282.73 g/mol
LogP2.16
Rot. Bonds2

About acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide

acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide (PubChem CID 172777210) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide.

Molecular Properties

Compound Nameacetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
PubChem CID172777210
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Nameacetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CC(=O)O
InChIInChI=1S/C10H11ClN4.C2H4O2/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9;1-2(3)4/h3-5H,6H2,1-2H3;1H3,(H,3,4)/b14-8+;
InChIKeyNTNKEDUNHFPGOX-XHIXCECLSA-N
XLogP2.16
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
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'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
CID 54215814
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane
CID 88537324
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide
CID 59202006
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanimidamide
CID 19967186
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate
CID 123839062
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
N-[(6-chloro-3-pyridinyl)methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98404984
6-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 41433756

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide?
The IUPAC name of acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide (CID 172777210) is acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide.
What is the SMILES notation for acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide?
The canonical SMILES for acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide is C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CC(=O)O.
What is the InChIKey of acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide?
The InChIKey is NTNKEDUNHFPGOX-XHIXCECLSA-N. The full InChI is InChI=1S/C10H11ClN4.C2H4O2/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9;1-2(3)4/h3-5H,6H2,1-2H3;1H3,(H,3,4)/b14-8+;.
What are the key properties of acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide?
acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide has a molecular weight of 282.73 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide is sourced from PubChem (CID 172777210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).