3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile

C11H12ClN3 — CID 74600450

IUPAC3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
SMILESCC(=CC#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3/c1-9(5-6-13)15(2)8-10-3-4-11(12)14-7-10/h3-5,7H,8H2,1-2H3
InChIKeyXTRWFHLAFNCDLJ-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.59
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile

3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile (PubChem CID 74600450) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
PubChem CID74600450
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
SMILESCC(=CC#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3/c1-9(5-6-13)15(2)8-10-3-4-11(12)14-7-10/h3-5,7H,8H2,1-2H3
InChIKeyXTRWFHLAFNCDLJ-UHFFFAOYSA-N
XLogP2.59
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CID 172777210
N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanimidamide
CID 19967186
N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
CID 54215814
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
6-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 41433756
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-thiophene-5-thione
CID 87207702
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 60719313
[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate
CID 123839062
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile (CID 74600450) is 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile is CC(=CC#N)N(C)Cc1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile?
The InChIKey is XTRWFHLAFNCDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-9(5-6-13)15(2)8-10-3-4-11(12)14-7-10/h3-5,7H,8H2,1-2H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile?
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile has a molecular weight of 221.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile is sourced from PubChem (CID 74600450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).