4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile

C14H11ClN2O2 — CID 80628683

IUPAC4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1ccc(CCl)cn1
InChIInChI=1S/C14H11ClN2O2/c1-18-13-6-10(8-16)2-4-12(13)19-14-5-3-11(7-15)9-17-14/h2-6,9H,7H2,1H3
InChIKeyOMMULOPHKNXNEZ-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.49
Rot. Bonds4

About 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile

4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile (PubChem CID 80628683) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile
PubChem CID80628683
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1ccc(CCl)cn1
InChIInChI=1S/C14H11ClN2O2/c1-18-13-6-10(8-16)2-4-12(13)19-14-5-3-11(7-15)9-17-14/h2-6,9H,7H2,1H3
InChIKeyOMMULOPHKNXNEZ-UHFFFAOYSA-N
XLogP3.49
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16792097
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-methoxy-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 21463678
4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile
CID 106530597
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-butoxy-4-methoxybenzonitrile
CID 147818177
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862
1-[6-(4-ethyl-2-methoxyphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 107666919
2-(4-cyano-2-methoxyphenoxy)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]acetamide
CID 55783641
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile (CID 80628683) is 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1Oc1ccc(CCl)cn1.
What is the InChIKey of 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile?
The InChIKey is OMMULOPHKNXNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c1-18-13-6-10(8-16)2-4-12(13)19-14-5-3-11(7-15)9-17-14/h2-6,9H,7H2,1H3.
What are the key properties of 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile?
4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile has a molecular weight of 274.71 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile is sourced from PubChem (CID 80628683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).