(Z,2E)-2-ethylidene-5-iminohex-3-enamide

C8H12N2O — CID 87419522

IUPAC(Z,2E)-2-ethylidene-5-iminohex-3-enamide
SMILES[H]/N=C(C)/C=C\C(=C/C)C(N)=O
InChIInChI=1S/C8H12N2O/c1-3-7(8(10)11)5-4-6(2)9/h3-5,9H,1-2H3,(H2,10,11)/b5-4-,7-3+,9-6+
InChIKeyWQSAUMVDVIELDW-OHOQQYMSSA-N
MW152.20 g/mol
LogP1.01
Rot. Bonds3

About (Z,2E)-2-ethylidene-5-iminohex-3-enamide

(Z,2E)-2-ethylidene-5-iminohex-3-enamide (PubChem CID 87419522) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5-iminohex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-5-iminohex-3-enamide
PubChem CID87419522
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(Z,2E)-2-ethylidene-5-iminohex-3-enamide
SMILES[H]/N=C(C)/C=C\C(=C/C)C(N)=O
InChIInChI=1S/C8H12N2O/c1-3-7(8(10)11)5-4-6(2)9/h3-5,9H,1-2H3,(H2,10,11)/b5-4-,7-3+,9-6+
InChIKeyWQSAUMVDVIELDW-OHOQQYMSSA-N
XLogP1.01
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.01
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-5-iminohex-3-enamide?
The IUPAC name of (Z,2E)-2-ethylidene-5-iminohex-3-enamide (CID 87419522) is (Z,2E)-2-ethylidene-5-iminohex-3-enamide.
What is the SMILES notation for (Z,2E)-2-ethylidene-5-iminohex-3-enamide?
The canonical SMILES for (Z,2E)-2-ethylidene-5-iminohex-3-enamide is [H]/N=C(C)/C=C\C(=C/C)C(N)=O.
What is the InChIKey of (Z,2E)-2-ethylidene-5-iminohex-3-enamide?
The InChIKey is WQSAUMVDVIELDW-OHOQQYMSSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-7(8(10)11)5-4-6(2)9/h3-5,9H,1-2H3,(H2,10,11)/b5-4-,7-3+,9-6+.
What are the key properties of (Z,2E)-2-ethylidene-5-iminohex-3-enamide?
(Z,2E)-2-ethylidene-5-iminohex-3-enamide has a molecular weight of 152.20 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-5-iminohex-3-enamide is sourced from PubChem (CID 87419522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).