(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile

C9H7N3O — CID 100972229

IUPAC(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile
SMILESCCO/C=C/C(C#N)=C(C#N)C#N
InChIInChI=1S/C9H7N3O/c1-2-13-4-3-8(5-10)9(6-11)7-12/h3-4H,2H2,1H3/b4-3+
InChIKeyRXHYVZBNGQQBOP-ONEGZZNKSA-N
MW173.17 g/mol
LogP1.40
Rot. Bonds3

About (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile

(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile (PubChem CID 100972229) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile
PubChem CID100972229
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile
SMILESCCO/C=C/C(C#N)=C(C#N)C#N
InChIInChI=1S/C9H7N3O/c1-2-13-4-3-8(5-10)9(6-11)7-12/h3-4H,2H2,1H3/b4-3+
InChIKeyRXHYVZBNGQQBOP-ONEGZZNKSA-N
XLogP1.40
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.40
H-Bond Donors ≤ 50
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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Related Compounds

cyano 3-ethoxyprop-2-enoate
CID 87984683
CID 88648696
CID 88648696
2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
(3E)-1,4-diethoxybuta-1,3-diene
CID 173199605
ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
2-(ethoxymethylidene)butanenitrile
CID 54138132
methyl 4-ethoxy-2-oxobut-3-enoate
CID 54443622
4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 159823844
4-chloro-1-ethoxy-4,5,5,5-tetrafluoropent-1-en-3-one
CID 123496761
(2Z)-2-(ethoxymethylidene)-3-hydroxybut-3-enenitrile
CID 87527801
ethenyl (E)-3-ethoxyprop-2-enoate
CID 142695290

Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile?
The IUPAC name of (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile (CID 100972229) is (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile.
What is the SMILES notation for (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile?
The canonical SMILES for (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile is CCO/C=C/C(C#N)=C(C#N)C#N.
What is the InChIKey of (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile?
The InChIKey is RXHYVZBNGQQBOP-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H7N3O/c1-2-13-4-3-8(5-10)9(6-11)7-12/h3-4H,2H2,1H3/b4-3+.
What are the key properties of (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile?
(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile is sourced from PubChem (CID 100972229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).