(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide

C14H17Cl2N3O2 — CID 137304129

IUPAC(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide
SMILESCNC(=O)C(/N=N/c1ccc(Cl)c(Cl)c1)=C(\O)C(C)(C)C
InChIInChI=1S/C14H17Cl2N3O2/c1-14(2,3)12(20)11(13(21)17-4)19-18-8-5-6-9(15)10(16)7-8/h5-7,20H,1-4H3,(H,17,21)/b12-11+,19-18+
InChIKeyGNUICOVBBCVCRO-UAHTYSLZSA-N
MW330.22 g/mol
LogP4.64
Rot. Bonds3

About (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide

(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide (PubChem CID 137304129) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide.

Molecular Properties

Compound Name(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide
PubChem CID137304129
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide
SMILESCNC(=O)C(/N=N/c1ccc(Cl)c(Cl)c1)=C(\O)C(C)(C)C
InChIInChI=1S/C14H17Cl2N3O2/c1-14(2,3)12(20)11(13(21)17-4)19-18-8-5-6-9(15)10(16)7-8/h5-7,20H,1-4H3,(H,17,21)/b12-11+,19-18+
InChIKeyGNUICOVBBCVCRO-UAHTYSLZSA-N
XLogP4.64
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide?
The IUPAC name of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide (CID 137304129) is (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide.
What is the SMILES notation for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide?
The canonical SMILES for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide is CNC(=O)C(/N=N/c1ccc(Cl)c(Cl)c1)=C(\O)C(C)(C)C.
What is the InChIKey of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide?
The InChIKey is GNUICOVBBCVCRO-UAHTYSLZSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-14(2,3)12(20)11(13(21)17-4)19-18-8-5-6-9(15)10(16)7-8/h5-7,20H,1-4H3,(H,17,21)/b12-11+,19-18+.
What are the key properties of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide?
(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide has a molecular weight of 330.22 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide is sourced from PubChem (CID 137304129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).