(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one

C12H11N3O — CID 147404534

IUPAC(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)n2ccnc2)cc1
InChIInChI=1S/C12H11N3O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H,13H2/b6-3+
InChIKeyDPKDDJZDTWBWGV-ZZXKWVIFSA-N
MW213.24 g/mol
LogP1.82
Rot. Bonds2

About (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one

(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one (PubChem CID 147404534) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one
PubChem CID147404534
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)n2ccnc2)cc1
InChIInChI=1S/C12H11N3O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H,13H2/b6-3+
InChIKeyDPKDDJZDTWBWGV-ZZXKWVIFSA-N
XLogP1.82
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 69157874
(E)-3-(4-chlorophenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 15890236
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
CID 81252099
(E)-3-(2,3-dimethoxyphenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 7996532
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
1-[(3E)-4-(4-ethylphenyl)buta-1,3-dien-2-yl]imidazole
CID 129306308
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(4-ethenylphenyl)-imidazol-1-ylmethanone
CID 140908417
(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one
CID 116605766
(E)-3-(4-aminophenyl)-N-methyl-N-pyridin-3-ylprop-2-enamide
CID 115344230

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one (CID 147404534) is (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one is Nc1ccc(/C=C/C(=O)n2ccnc2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one?
The InChIKey is DPKDDJZDTWBWGV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H11N3O/c13-11-4-1-10(2-5-11)3-6-12(16)15-8-7-14-9-15/h1-9H,13H2/b6-3+.
What are the key properties of (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one has a molecular weight of 213.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 147404534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).