(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

C19H13N3O5 — CID 19569734

IUPAC(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H13N3O5/c23-17(13-1-4-15(5-2-13)21-8-7-20-11-21)6-3-14-9-18-19(27-12-26-18)10-16(14)22(24)25/h1-11H,12H2/b6-3+
InChIKeyKKAYUFPMNCDUJW-ZZXKWVIFSA-N
MW363.33 g/mol
LogP3.41
Rot. Bonds5

About (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 19569734) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID19569734
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H13N3O5/c23-17(13-1-4-15(5-2-13)21-8-7-20-11-21)6-3-14-9-18-19(27-12-26-18)10-16(14)22(24)25/h1-11H,12H2/b6-3+
InChIKeyKKAYUFPMNCDUJW-ZZXKWVIFSA-N
XLogP3.41
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 19569734) is (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is KKAYUFPMNCDUJW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H13N3O5/c23-17(13-1-4-15(5-2-13)21-8-7-20-11-21)6-3-14-9-18-19(27-12-26-18)10-16(14)22(24)25/h1-11H,12H2/b6-3+.
What are the key properties of (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 363.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 19569734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).