(1E)-8-iminocycloocta-1,3-diene-1-carbonitrile

C9H10N2 — CID 123582259

IUPAC(1E)-8-iminocycloocta-1,3-diene-1-carbonitrile
SMILES[H]/N=C1CCCC=C/C=C\1C#N
InChIInChI=1S/C9H10N2/c10-7-8-5-3-1-2-4-6-9(8)11/h1,3,5,11H,2,4,6H2/b3-1?,8-5-,11-9+
InChIKeyYNFZESRNHOTTRJ-BNRQJYOISA-N
MW146.19 g/mol
LogP2.20
Rot. Bonds

About (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile

(1E)-8-iminocycloocta-1,3-diene-1-carbonitrile (PubChem CID 123582259) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name(1E)-8-iminocycloocta-1,3-diene-1-carbonitrile
PubChem CID123582259
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name(1E)-8-iminocycloocta-1,3-diene-1-carbonitrile
SMILES[H]/N=C1CCCC=C/C=C\1C#N
InChIInChI=1S/C9H10N2/c10-7-8-5-3-1-2-4-6-9(8)11/h1,3,5,11H,2,4,6H2/b3-1?,8-5-,11-9+
InChIKeyYNFZESRNHOTTRJ-BNRQJYOISA-N
XLogP2.20
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile?
The IUPAC name of (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile (CID 123582259) is (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile.
What is the SMILES notation for (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile?
The canonical SMILES for (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile is [H]/N=C1CCCC=C/C=C\1C#N.
What is the InChIKey of (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile?
The InChIKey is YNFZESRNHOTTRJ-BNRQJYOISA-N. The full InChI is InChI=1S/C9H10N2/c10-7-8-5-3-1-2-4-6-9(8)11/h1,3,5,11H,2,4,6H2/b3-1?,8-5-,11-9+.
What are the key properties of (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile?
(1E)-8-iminocycloocta-1,3-diene-1-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-8-iminocycloocta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 123582259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).