(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile

C12H14N2 — CID 171780433

IUPAC(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(C)CC(C)(C)C1
InChIInChI=1S/C12H14N2/c1-9-5-10(11(8-13)14-4)7-12(2,3)6-9/h5H,6-7H2,1-3H3/b11-10-
InChIKeyNVGCVAQDGVVIQA-KHPPLWFESA-N
MW186.26 g/mol
LogP3.45
Rot. Bonds

About (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile

(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile (PubChem CID 171780433) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
PubChem CID171780433
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(C)CC(C)(C)C1
InChIInChI=1S/C12H14N2/c1-9-5-10(11(8-13)14-4)7-12(2,3)6-9/h5H,6-7H2,1-3H3/b11-10-
InChIKeyNVGCVAQDGVVIQA-KHPPLWFESA-N
XLogP3.45
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile (CID 171780433) is (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(C)CC(C)(C)C1.
What is the InChIKey of (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
The InChIKey is NVGCVAQDGVVIQA-KHPPLWFESA-N. The full InChI is InChI=1S/C12H14N2/c1-9-5-10(11(8-13)14-4)7-12(2,3)6-9/h5H,6-7H2,1-3H3/b11-10-.
What are the key properties of (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile?
(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile has a molecular weight of 186.26 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile is sourced from PubChem (CID 171780433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).