2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile

C7H3N3O — CID 126729393

IUPAC2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile
SMILESC=C(C#N)C(O)=C(C#N)C#N
InChIInChI=1S/C7H3N3O/c1-5(2-8)7(11)6(3-9)4-10/h11H,1H2
InChIKeyPSZFENWISRWVLI-UHFFFAOYSA-N
MW145.12 g/mol
LogP0.93
Rot. Bonds1

About 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile

2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 126729393) has the molecular formula C7H3N3O and a molecular weight of 145.12 g/mol. Its IUPAC name is 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID126729393
Molecular FormulaC7H3N3O
Molecular Weight145.12 g/mol
Exact Mass145.03
IUPAC Name2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile
SMILESC=C(C#N)C(O)=C(C#N)C#N
InChIInChI=1S/C7H3N3O/c1-5(2-8)7(11)6(3-9)4-10/h11H,1H2
InChIKeyPSZFENWISRWVLI-UHFFFAOYSA-N
XLogP0.93
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile (CID 126729393) is 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile is C=C(C#N)C(O)=C(C#N)C#N.
What is the InChIKey of 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is PSZFENWISRWVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O/c1-5(2-8)7(11)6(3-9)4-10/h11H,1H2.
What are the key properties of 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile?
2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 145.12 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybuta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 126729393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).