1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile

C13H9Cl2N2+ — CID 12671949

IUPAC1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile
SMILESN#Cc1cc[n+](Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C13H9Cl2N2/c14-12-2-1-3-13(15)11(12)9-17-6-4-10(8-16)5-7-17/h1-7H,9H2/q+1
InChIKeyQPSCDEQFANAGNW-UHFFFAOYSA-N
MW264.14 g/mol
LogP3.20
Rot. Bonds2

About 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile

1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile (PubChem CID 12671949) has the molecular formula C13H9Cl2N2+ and a molecular weight of 264.14 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile
PubChem CID12671949
Molecular FormulaC13H9Cl2N2+
Molecular Weight264.14 g/mol
Exact Mass263.01
IUPAC Name1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile
SMILESN#Cc1cc[n+](Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C13H9Cl2N2/c14-12-2-1-3-13(15)11(12)9-17-6-4-10(8-16)5-7-17/h1-7H,9H2/q+1
InChIKeyQPSCDEQFANAGNW-UHFFFAOYSA-N
XLogP3.20
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
CID 19745607
4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8860240
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 46587432
trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide
CID 3556280
(2,6-dichlorophenyl)methyl selenocyanate
CID 132988045
benzonitrile;2-chlorobenzonitrile
CID 158701743
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8858902
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 39858894

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile (CID 12671949) is 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile is N#Cc1cc[n+](Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile?
The InChIKey is QPSCDEQFANAGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N2/c14-12-2-1-3-13(15)11(12)9-17-6-4-10(8-16)5-7-17/h1-7H,9H2/q+1.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile?
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile has a molecular weight of 264.14 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 12671949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).