(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone

C13H13N3O3 — CID 171986145

IUPAC(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
SMILESCOc1ccc(C(=O)/C(=N/O)c2nccn2C)cc1
InChIInChI=1S/C13H13N3O3/c1-16-8-7-14-13(16)11(15-18)12(17)9-3-5-10(19-2)6-4-9/h3-8,18H,1-2H3/b15-11-
InChIKeyRIMXCWMPBLXERW-PTNGSMBKSA-N
MW259.27 g/mol
LogP1.49
Rot. Bonds4

About (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone

(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone (PubChem CID 171986145) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
PubChem CID171986145
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone
SMILESCOc1ccc(C(=O)/C(=N/O)c2nccn2C)cc1
InChIInChI=1S/C13H13N3O3/c1-16-8-7-14-13(16)11(15-18)12(17)9-3-5-10(19-2)6-4-9/h3-8,18H,1-2H3/b15-11-
InChIKeyRIMXCWMPBLXERW-PTNGSMBKSA-N
XLogP1.49
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 17427516
2-(2-fluoro-4-pyridinyl)-2-hydroxyimino-1-(6-methoxynaphthalen-2-yl)ethanone
CID 152758846
N-[2-(4-methoxyphenyl)propan-2-yl]-1-methylimidazole-2-carboxamide
CID 110467375
(3S)-3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)butan-1-one
CID 122382823
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 17386104
methyl (2E)-2-methoxyimino-2-(1-methylimidazol-2-yl)acetate
CID 12580317
(1-methylimidazol-2-yl)-naphthalen-2-ylmethanone
CID 60660061
(2Z)-1,2-bis(4-methoxyphenyl)-2-(methylhydrazinylidene)ethanone
CID 24828690
2,4-dimethoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 18192795
2,5-dimethoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 18192820
4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467377
3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
CID 101457334

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone?
The IUPAC name of (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone (CID 171986145) is (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone.
What is the SMILES notation for (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone?
The canonical SMILES for (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone is COc1ccc(C(=O)/C(=N/O)c2nccn2C)cc1.
What is the InChIKey of (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone?
The InChIKey is RIMXCWMPBLXERW-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-8-7-14-13(16)11(15-18)12(17)9-3-5-10(19-2)6-4-9/h3-8,18H,1-2H3/b15-11-.
What are the key properties of (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone?
(2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone has a molecular weight of 259.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)ethanone is sourced from PubChem (CID 171986145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).