(E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile

C9H6N4 — CID 142750585

IUPAC(E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile
SMILES[C-]#[N+]/C(C#N)=C(\CC)C(C#N)C#N
InChIInChI=1S/C9H6N4/c1-3-8(7(4-10)5-11)9(6-12)13-2/h7H,3H2,1H3/b9-8+
InChIKeyVHOSWBPGFVOXPC-CMDGGOBGSA-N
MW170.17 g/mol
LogP1.76
Rot. Bonds2

About (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile

(E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile (PubChem CID 142750585) has the molecular formula C9H6N4 and a molecular weight of 170.17 g/mol. Its IUPAC name is (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile
PubChem CID142750585
Molecular FormulaC9H6N4
Molecular Weight170.17 g/mol
Exact Mass170.06
IUPAC Name(E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile
SMILES[C-]#[N+]/C(C#N)=C(\CC)C(C#N)C#N
InChIInChI=1S/C9H6N4/c1-3-8(7(4-10)5-11)9(6-12)13-2/h7H,3H2,1H3/b9-8+
InChIKeyVHOSWBPGFVOXPC-CMDGGOBGSA-N
XLogP1.76
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile?
The IUPAC name of (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile (CID 142750585) is (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile is [C-]#[N+]/C(C#N)=C(\CC)C(C#N)C#N.
What is the InChIKey of (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile?
The InChIKey is VHOSWBPGFVOXPC-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H6N4/c1-3-8(7(4-10)5-11)9(6-12)13-2/h7H,3H2,1H3/b9-8+.
What are the key properties of (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile?
(E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-3-isocyanoprop-2-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 142750585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).