(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile

C11H7NO3 — CID 58066431

IUPAC(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile
SMILESC#C/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H7NO3/c1-2-7(6-12)3-8-4-9(13)11(15)10(14)5-8/h1,3-5,13-15H/b7-3-
InChIKeyPNJOQVCERKGZPP-CLTKARDFSA-N
MW201.18 g/mol
LogP1.34
Rot. Bonds1

About (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile

(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile (PubChem CID 58066431) has the molecular formula C11H7NO3 and a molecular weight of 201.18 g/mol. Its IUPAC name is (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile.

Molecular Properties

Compound Name(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile
PubChem CID58066431
Molecular FormulaC11H7NO3
Molecular Weight201.18 g/mol
Exact Mass201.04
IUPAC Name(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile
SMILESC#C/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H7NO3/c1-2-7(6-12)3-8-4-9(13)11(15)10(14)5-8/h1,3-5,13-15H/b7-3-
InChIKeyPNJOQVCERKGZPP-CLTKARDFSA-N
XLogP1.34
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.34
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile?
The IUPAC name of (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile (CID 58066431) is (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile.
What is the SMILES notation for (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile?
The canonical SMILES for (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile is C#C/C(C#N)=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile?
The InChIKey is PNJOQVCERKGZPP-CLTKARDFSA-N. The full InChI is InChI=1S/C11H7NO3/c1-2-7(6-12)3-8-4-9(13)11(15)10(14)5-8/h1,3-5,13-15H/b7-3-.
What are the key properties of (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile?
(2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile has a molecular weight of 201.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,4,5-trihydroxyphenyl)methylidene]but-3-ynenitrile is sourced from PubChem (CID 58066431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).