2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile

C11H10N2O — CID 86747658

IUPAC2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile
SMILESN#CC(C#N)=CCC1(O)C=CC=CC1
InChIInChI=1S/C11H10N2O/c12-8-10(9-13)4-7-11(14)5-2-1-3-6-11/h1-5,14H,6-7H2
InChIKeyQDAZODGKAHUVNI-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.60
Rot. Bonds2

About 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile

2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile (PubChem CID 86747658) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile
PubChem CID86747658
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile
SMILESN#CC(C#N)=CCC1(O)C=CC=CC1
InChIInChI=1S/C11H10N2O/c12-8-10(9-13)4-7-11(14)5-2-1-3-6-11/h1-5,14H,6-7H2
InChIKeyQDAZODGKAHUVNI-UHFFFAOYSA-N
XLogP1.60
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile?
The IUPAC name of 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile (CID 86747658) is 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile is N#CC(C#N)=CCC1(O)C=CC=CC1.
What is the InChIKey of 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile?
The InChIKey is QDAZODGKAHUVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c12-8-10(9-13)4-7-11(14)5-2-1-3-6-11/h1-5,14H,6-7H2.
What are the key properties of 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile?
2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile has a molecular weight of 186.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)ethylidene]propanedinitrile is sourced from PubChem (CID 86747658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).