4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile

C15H13ClN2O — CID 65472278

IUPAC4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1cccnc1Cl
InChIInChI=1S/C15H13ClN2O/c1-10-6-12(8-17)7-11(2)14(10)19-9-13-4-3-5-18-15(13)16/h3-7H,9H2,1-2H3
InChIKeyWGHJIRLAZGARIV-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.80
Rot. Bonds3

About 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile

4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile (PubChem CID 65472278) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
PubChem CID65472278
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCc1cccnc1Cl
InChIInChI=1S/C15H13ClN2O/c1-10-6-12(8-17)7-11(2)14(10)19-9-13-4-3-5-18-15(13)16/h3-7H,9H2,1-2H3
InChIKeyWGHJIRLAZGARIV-UHFFFAOYSA-N
XLogP3.80
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-2-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 79245492
4-[(2-amino-5-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 79582988
4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65453921
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
2-chloro-3-[(3,4-dimethylphenoxy)methyl]pyridine
CID 62471198
2-chloro-3-[(2,3,5-trimethylphenoxy)methyl]pyridine
CID 62471218
2-chloro-3-[(2,6-difluorophenoxy)methyl]pyridine
CID 78918861
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile
CID 112749374
2-chloro-3-[(3-fluoro-4-methylphenoxy)methyl]pyridine
CID 107169110
3-methoxy-5-[(2-methoxy-3-pyridinyl)methoxy]benzonitrile
CID 103566901
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 55075282

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile (CID 65472278) is 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCc1cccnc1Cl.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile?
The InChIKey is WGHJIRLAZGARIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-10-6-12(8-17)7-11(2)14(10)19-9-13-4-3-5-18-15(13)16/h3-7H,9H2,1-2H3.
What are the key properties of 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile?
4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65472278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).