3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile

C11H11NO2 — CID 169483678

IUPAC3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1CO
InChIInChI=1S/C11H11NO2/c1-14-11-7-9(3-2-6-12)4-5-10(11)8-13/h2-5,7,13H,8H2,1H3
InChIKeyQPAKKZDZEIRRGS-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.72
Rot. Bonds3

About 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile

3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 169483678) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
PubChem CID169483678
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1CO
InChIInChI=1S/C11H11NO2/c1-14-11-7-9(3-2-6-12)4-5-10(11)8-13/h2-5,7,13H,8H2,1H3
InChIKeyQPAKKZDZEIRRGS-UHFFFAOYSA-N
XLogP1.72
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
3-[4-chloro-3-(hydroxymethyl)phenyl]prop-2-enenitrile
CID 169483359
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
CID 170796404
3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4210585
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile (CID 169483678) is 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile is COc1cc(C=CC#N)ccc1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is QPAKKZDZEIRRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-11-7-9(3-2-6-12)4-5-10(11)8-13/h2-5,7,13H,8H2,1H3.
What are the key properties of 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile?
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 189.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 169483678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).