(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one

C10H11BrN2O3 — CID 135408308

IUPAC(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1noc(C)c1Br)=C(\C)O
InChIInChI=1S/C10H11BrN2O3/c1-5(14)8(6(2)15)4-12-10-9(11)7(3)16-13-10/h4,14H,1-3H3/b8-5+,12-4+
InChIKeyAUVKXWKMNZWQNO-QKXZTIALSA-N
MW287.11 g/mol
LogP2.87
Rot. Bonds3

About (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one

(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135408308) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135408308
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1noc(C)c1Br)=C(\C)O
InChIInChI=1S/C10H11BrN2O3/c1-5(14)8(6(2)15)4-12-10-9(11)7(3)16-13-10/h4,14H,1-3H3/b8-5+,12-4+
InChIKeyAUVKXWKMNZWQNO-QKXZTIALSA-N
XLogP2.87
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]pent-3-en-2-one
CID 135438694
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135737510
3-bromo-5-methyl-1,2-oxazole-4-carboxylic acid
CID 10798301
5-methyl-4-nitroso-1,2-oxazole-3-carboxylic acid
CID 174891313
4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
(E)-3-[[3-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-2-[[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]methyl]-2-methylpropyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135452556
4-(bromomethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
CID 166604179
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
(2E,4E)-4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-2-methylhexa-2,4-dienoic acid
CID 89366289
4-bromo-5-methyl-1,2-oxazole-3-carbonitrile
CID 116858984
4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 7018551

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one (CID 135408308) is (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1noc(C)c1Br)=C(\C)O.
What is the InChIKey of (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is AUVKXWKMNZWQNO-QKXZTIALSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-5(14)8(6(2)15)4-12-10-9(11)7(3)16-13-10/h4,14H,1-3H3/b8-5+,12-4+.
What are the key properties of (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one?
(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 287.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135408308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).