3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile

C17H13ClN2O — CID 62894107

IUPAC3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(C#CCCCl)cc1
InChIInChI=1S/C17H13ClN2O/c18-10-2-1-4-14-6-8-16(9-7-14)21-13-15-5-3-11-20-17(15)12-19/h3,5-9,11H,2,10,13H2
InChIKeyAEABMHVDMRGCMN-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.51
Rot. Bonds4

About 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile

3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 62894107) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID62894107
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(C#CCCCl)cc1
InChIInChI=1S/C17H13ClN2O/c18-10-2-1-4-14-6-8-16(9-7-14)21-13-15-5-3-11-20-17(15)12-19/h3,5-9,11H,2,10,13H2
InChIKeyAEABMHVDMRGCMN-UHFFFAOYSA-N
XLogP3.51
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62893274
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
3-[(4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 10036717
1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 107309244
3-[[4-(methylamino)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894480
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
3-[(4-propanoylphenoxy)methyl]pyridine-2-carbonitrile
CID 62895615
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63367788
3-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63365521
3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
CID 79799573
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
4-[(2-amino-3-pyridinyl)methoxy]benzonitrile
CID 62465646

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile (CID 62894107) is 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1ccc(C#CCCCl)cc1.
What is the InChIKey of 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is AEABMHVDMRGCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-10-2-1-4-14-6-8-16(9-7-14)21-13-15-5-3-11-20-17(15)12-19/h3,5-9,11H,2,10,13H2.
What are the key properties of 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile?
3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62894107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).