4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile

C12H12ClNO2 — CID 103065911

IUPAC4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile
SMILESC=C(CCl)COc1ccc(C#N)cc1OC
InChIInChI=1S/C12H12ClNO2/c1-9(6-13)8-16-11-4-3-10(7-14)5-12(11)15-2/h3-5H,1,6,8H2,2H3
InChIKeyLFEBHRWDMJREOI-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.74
Rot. Bonds5

About 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile

4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile (PubChem CID 103065911) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile
PubChem CID103065911
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile
SMILESC=C(CCl)COc1ccc(C#N)cc1OC
InChIInChI=1S/C12H12ClNO2/c1-9(6-13)8-16-11-4-3-10(7-14)5-12(11)15-2/h3-5H,1,6,8H2,2H3
InChIKeyLFEBHRWDMJREOI-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

3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
4-(4-chlorobut-2-enoxy)-3-methoxybenzonitrile
CID 77051435
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile (CID 103065911) is 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile is C=C(CCl)COc1ccc(C#N)cc1OC.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile?
The InChIKey is LFEBHRWDMJREOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-9(6-13)8-16-11-4-3-10(7-14)5-12(11)15-2/h3-5H,1,6,8H2,2H3.
What are the key properties of 4-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile?
4-[2-(chloromethyl)prop-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-[2-(chloromethyl)prop-2-enoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 103065911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).