2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile

C15H18ClNO2 — CID 79335273

IUPAC2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=C(CCl)C(C)C)ccc1OCC#N
InChIInChI=1S/C15H18ClNO2/c1-11(2)13(10-16)8-12-4-5-14(19-7-6-17)15(9-12)18-3/h4-5,8-9,11H,7,10H2,1-3H3
InChIKeySTZVZPJWHCCNFK-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.88
Rot. Bonds6

About 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile

2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 79335273) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile
PubChem CID79335273
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=C(CCl)C(C)C)ccc1OCC#N
InChIInChI=1S/C15H18ClNO2/c1-11(2)13(10-16)8-12-4-5-14(19-7-6-17)15(9-12)18-3/h4-5,8-9,11H,7,10H2,1-3H3
InChIKeySTZVZPJWHCCNFK-UHFFFAOYSA-N
XLogP3.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
CID 79334021
2-[4-[(Z)-2-chloro-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 9447355
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutan-1-ol
CID 79335808
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79342187
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339699
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
(E)-2-cyano-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 2170838
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815
2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830880
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile (CID 79335273) is 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=C(CCl)C(C)C)ccc1OCC#N.
What is the InChIKey of 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is STZVZPJWHCCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11(2)13(10-16)8-12-4-5-14(19-7-6-17)15(9-12)18-3/h4-5,8-9,11H,7,10H2,1-3H3.
What are the key properties of 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 279.77 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 79335273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).