(2Z)-2-(2-oxocyclohexylidene)acetonitrile

C8H9NO — CID 10510902

IUPAC(2Z)-2-(2-oxocyclohexylidene)acetonitrile
SMILESN#C/C=C1/CCCCC1=O
InChIInChI=1S/C8H9NO/c9-6-5-7-3-1-2-4-8(7)10/h5H,1-4H2/b7-5-
InChIKeyBWWDYHZLYVTXRX-ALCCZGGFSA-N
MW135.17 g/mol
LogP1.58
Rot. Bonds

About (2Z)-2-(2-oxocyclohexylidene)acetonitrile

(2Z)-2-(2-oxocyclohexylidene)acetonitrile (PubChem CID 10510902) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (2Z)-2-(2-oxocyclohexylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(2-oxocyclohexylidene)acetonitrile
PubChem CID10510902
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(2Z)-2-(2-oxocyclohexylidene)acetonitrile
SMILESN#C/C=C1/CCCCC1=O
InChIInChI=1S/C8H9NO/c9-6-5-7-3-1-2-4-8(7)10/h5H,1-4H2/b7-5-
InChIKeyBWWDYHZLYVTXRX-ALCCZGGFSA-N
XLogP1.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-oxocyclohexylidene)acetonitrile?
The IUPAC name of (2Z)-2-(2-oxocyclohexylidene)acetonitrile (CID 10510902) is (2Z)-2-(2-oxocyclohexylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(2-oxocyclohexylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(2-oxocyclohexylidene)acetonitrile is N#C/C=C1/CCCCC1=O.
What is the InChIKey of (2Z)-2-(2-oxocyclohexylidene)acetonitrile?
The InChIKey is BWWDYHZLYVTXRX-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H9NO/c9-6-5-7-3-1-2-4-8(7)10/h5H,1-4H2/b7-5-.
What are the key properties of (2Z)-2-(2-oxocyclohexylidene)acetonitrile?
(2Z)-2-(2-oxocyclohexylidene)acetonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-oxocyclohexylidene)acetonitrile is sourced from PubChem (CID 10510902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).