4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile

C12H12ClNO2 — CID 77051435

IUPAC4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC=CCCl
InChIInChI=1S/C12H12ClNO2/c1-15-12-8-10(9-14)4-5-11(12)16-7-3-2-6-13/h2-5,8H,6-7H2,1H3
InChIKeyIJVYFVNQILEGIE-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.74
Rot. Bonds5

About 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile

4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile (PubChem CID 77051435) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile
PubChem CID77051435
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC=CCCl
InChIInChI=1S/C12H12ClNO2/c1-15-12-8-10(9-14)4-5-11(12)16-7-3-2-6-13/h2-5,8H,6-7H2,1H3
InChIKeyIJVYFVNQILEGIE-UHFFFAOYSA-N
XLogP2.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile
CID 103065911
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-[(1-aminocyclopropyl)methoxy]-3-methoxybenzonitrile
CID 117053087
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile (CID 77051435) is 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC=CCCl.
What is the InChIKey of 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile?
The InChIKey is IJVYFVNQILEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-15-12-8-10(9-14)4-5-11(12)16-7-3-2-6-13/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile?
4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 77051435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).