(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one

C13H17N3O2 — CID 135671312

IUPAC(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccc(N(C)C)cc1)=C(\C)O
InChIInChI=1S/C13H17N3O2/c1-9(17)13(10(2)18)15-14-11-5-7-12(8-6-11)16(3)4/h5-8,17H,1-4H3/b13-9-,15-14+
InChIKeyXQOGBZMBKAWDEC-JIIHXHDGSA-N
MW247.30 g/mol
LogP3.21
Rot. Bonds4

About (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one

(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one (PubChem CID 135671312) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
PubChem CID135671312
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccc(N(C)C)cc1)=C(\C)O
InChIInChI=1S/C13H17N3O2/c1-9(17)13(10(2)18)15-14-11-5-7-12(8-6-11)16(3)4/h5-8,17H,1-4H3/b13-9-,15-14+
InChIKeyXQOGBZMBKAWDEC-JIIHXHDGSA-N
XLogP3.21
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one (CID 135671312) is (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/N=N/c1ccc(N(C)C)cc1)=C(\C)O.
What is the InChIKey of (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
The InChIKey is XQOGBZMBKAWDEC-JIIHXHDGSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(17)13(10(2)18)15-14-11-5-7-12(8-6-11)16(3)4/h5-8,17H,1-4H3/b13-9-,15-14+.
What are the key properties of (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one?
(Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one has a molecular weight of 247.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-(dimethylamino)phenyl]diazenyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135671312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).