3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one

C12H17NO — CID 118651253

IUPAC3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one
SMILES[H]/N=C/C=C\C(=C/C)C1CCCC(=O)C1
InChIInChI=1S/C12H17NO/c1-2-10(6-4-8-13)11-5-3-7-12(14)9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3/b6-4-,10-2+,13-8+
InChIKeyULSPUJQTTOFZCR-MOSZGGLESA-N
MW191.27 g/mol
LogP2.90
Rot. Bonds3

About 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one

3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one (PubChem CID 118651253) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one
PubChem CID118651253
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one
SMILES[H]/N=C/C=C\C(=C/C)C1CCCC(=O)C1
InChIInChI=1S/C12H17NO/c1-2-10(6-4-8-13)11-5-3-7-12(14)9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3/b6-4-,10-2+,13-8+
InChIKeyULSPUJQTTOFZCR-MOSZGGLESA-N
XLogP2.90
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one?
The IUPAC name of 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one (CID 118651253) is 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one.
What is the SMILES notation for 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one?
The canonical SMILES for 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one is [H]/N=C/C=C\C(=C/C)C1CCCC(=O)C1.
What is the InChIKey of 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one?
The InChIKey is ULSPUJQTTOFZCR-MOSZGGLESA-N. The full InChI is InChI=1S/C12H17NO/c1-2-10(6-4-8-13)11-5-3-7-12(14)9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3/b6-4-,10-2+,13-8+.
What are the key properties of 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one?
3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one is sourced from PubChem (CID 118651253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).