(2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile

C11H13NO — CID 45098258

IUPAC(2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile
SMILESCC1=CC(=O)CC(C)(C)/C1=C\C#N
InChIInChI=1S/C11H13NO/c1-8-6-9(13)7-11(2,3)10(8)4-5-12/h4,6H,7H2,1-3H3/b10-4-
InChIKeyWWQZZLRWWQLQRD-WMZJFQQLSA-N
MW175.23 g/mol
LogP2.38
Rot. Bonds

About (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile

(2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile (PubChem CID 45098258) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile
PubChem CID45098258
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile
SMILESCC1=CC(=O)CC(C)(C)/C1=C\C#N
InChIInChI=1S/C11H13NO/c1-8-6-9(13)7-11(2,3)10(8)4-5-12/h4,6H,7H2,1-3H3/b10-4-
InChIKeyWWQZZLRWWQLQRD-WMZJFQQLSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile (CID 45098258) is (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile is CC1=CC(=O)CC(C)(C)/C1=C\C#N.
What is the InChIKey of (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile?
The InChIKey is WWQZZLRWWQLQRD-WMZJFQQLSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-6-9(13)7-11(2,3)10(8)4-5-12/h4,6H,7H2,1-3H3/b10-4-.
What are the key properties of (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile?
(2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)acetonitrile is sourced from PubChem (CID 45098258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).