3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile

C10H9NO3 — CID 169484546

IUPAC3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)cc(O)c1O
InChIInChI=1S/C10H9NO3/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,12-13H,1H3
InChIKeyOFDASNQKWLYJPD-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.64
Rot. Bonds2

About 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile

3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile (PubChem CID 169484546) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
PubChem CID169484546
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)cc(O)c1O
InChIInChI=1S/C10H9NO3/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,12-13H,1H3
InChIKeyOFDASNQKWLYJPD-UHFFFAOYSA-N
XLogP1.64
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 76913713
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
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
CID 169484202
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
3-(4-hydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 169483334

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile (CID 169484546) is 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile is COc1cc(C=CC#N)cc(O)c1O.
What is the InChIKey of 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
The InChIKey is OFDASNQKWLYJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,12-13H,1H3.
What are the key properties of 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile has a molecular weight of 191.19 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169484546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).