(6-chloro-3-pyridinyl)methyl-methylcyanamide

C8H8ClN3 — CID 119085201

IUPAC(6-chloro-3-pyridinyl)methyl-methylcyanamide
SMILESCN(C#N)Cc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3/c1-12(6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3
InChIKeyZMZUVIVUOZYXEX-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.65
Rot. Bonds2

About (6-chloro-3-pyridinyl)methyl-methylcyanamide

(6-chloro-3-pyridinyl)methyl-methylcyanamide (PubChem CID 119085201) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl-methylcyanamide.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl-methylcyanamide
PubChem CID119085201
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name(6-chloro-3-pyridinyl)methyl-methylcyanamide
SMILESCN(C#N)Cc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClN3/c1-12(6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3
InChIKeyZMZUVIVUOZYXEX-UHFFFAOYSA-N
XLogP1.65
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.65
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': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 60719313
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CID 172777210
6-chloro-2-[(6-chloro-3-pyridinyl)methyl-ethylamino]pyridine-3-carbonitrile
CID 141332533
(6-chloro-3-pyridinyl)methyl cyanate
CID 171428640
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
CID 54215814
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112692351
N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanimidamide
CID 19967186
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63866570

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl-methylcyanamide?
The IUPAC name of (6-chloro-3-pyridinyl)methyl-methylcyanamide (CID 119085201) is (6-chloro-3-pyridinyl)methyl-methylcyanamide.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl-methylcyanamide?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl-methylcyanamide is CN(C#N)Cc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl-methylcyanamide?
The InChIKey is ZMZUVIVUOZYXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-12(6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl-methylcyanamide?
(6-chloro-3-pyridinyl)methyl-methylcyanamide has a molecular weight of 181.63 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl-methylcyanamide is sourced from PubChem (CID 119085201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).