(2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile

C13H16N2 — CID 153427809

IUPAC(2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CCCCC1(C)CC=C
InChIInChI=1S/C13H16N2/c1-4-8-13(2)9-6-5-7-11(13)12(10-14)15-3/h4H,1,5-9H2,2H3/b12-11+
InChIKeyLWGRXTJALHXVJC-VAWYXSNFSA-N
MW200.28 g/mol
LogP3.84
Rot. Bonds2

About (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile

(2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile (PubChem CID 153427809) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile
PubChem CID153427809
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name(2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CCCCC1(C)CC=C
InChIInChI=1S/C13H16N2/c1-4-8-13(2)9-6-5-7-11(13)12(10-14)15-3/h4H,1,5-9H2,2H3/b12-11+
InChIKeyLWGRXTJALHXVJC-VAWYXSNFSA-N
XLogP3.84
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile (CID 153427809) is (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile is [C-]#[N+]/C(C#N)=C1\CCCCC1(C)CC=C.
What is the InChIKey of (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile?
The InChIKey is LWGRXTJALHXVJC-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H16N2/c1-4-8-13(2)9-6-5-7-11(13)12(10-14)15-3/h4H,1,5-9H2,2H3/b12-11+.
What are the key properties of (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile?
(2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile has a molecular weight of 200.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-(2-methyl-2-prop-2-enylcyclohexylidene)acetonitrile is sourced from PubChem (CID 153427809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).