(Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide

C10H12N2O — CID 145459186

IUPAC(Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide
SMILES[H]/N=C(/C=C\C(N)=O)C1=CCCC=C1
InChIInChI=1S/C10H12N2O/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h2,4-7,11H,1,3H2,(H2,12,13)/b7-6-,11-9-
InChIKeyFDUQUDJSUUIBJF-XEZITKEBSA-N
MW176.22 g/mol
LogP1.32
Rot. Bonds3

About (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide

(Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide (PubChem CID 145459186) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide.

Molecular Properties

Compound Name(Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide
PubChem CID145459186
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide
SMILES[H]/N=C(/C=C\C(N)=O)C1=CCCC=C1
InChIInChI=1S/C10H12N2O/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h2,4-7,11H,1,3H2,(H2,12,13)/b7-6-,11-9-
InChIKeyFDUQUDJSUUIBJF-XEZITKEBSA-N
XLogP1.32
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide?
The IUPAC name of (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide (CID 145459186) is (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide.
What is the SMILES notation for (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide?
The canonical SMILES for (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide is [H]/N=C(/C=C\C(N)=O)C1=CCCC=C1.
What is the InChIKey of (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide?
The InChIKey is FDUQUDJSUUIBJF-XEZITKEBSA-N. The full InChI is InChI=1S/C10H12N2O/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h2,4-7,11H,1,3H2,(H2,12,13)/b7-6-,11-9-.
What are the key properties of (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide?
(Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide has a molecular weight of 176.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide is sourced from PubChem (CID 145459186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).