methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate

C6H8BrNO3 — CID 24788019

IUPACmethyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate
SMILESCOC(=O)/C=C/C(CBr)=N\O
InChIInChI=1S/C6H8BrNO3/c1-11-6(9)3-2-5(4-7)8-10/h2-3,10H,4H2,1H3/b3-2+,8-5+
InChIKeyAAFQVIGNCMAYGW-YNRRLODASA-N
MW222.04 g/mol
LogP0.94
Rot. Bonds3

About methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate

methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate (PubChem CID 24788019) has the molecular formula C6H8BrNO3 and a molecular weight of 222.04 g/mol. Its IUPAC name is methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate
PubChem CID24788019
Molecular FormulaC6H8BrNO3
Molecular Weight222.04 g/mol
Exact Mass220.97
IUPAC Namemethyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate
SMILESCOC(=O)/C=C/C(CBr)=N\O
InChIInChI=1S/C6H8BrNO3/c1-11-6(9)3-2-5(4-7)8-10/h2-3,10H,4H2,1H3/b3-2+,8-5+
InChIKeyAAFQVIGNCMAYGW-YNRRLODASA-N
XLogP0.94
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

methyl (E,4E)-4-hydroxyiminohex-2-enoate
CID 175930636
CID 160615105
CID 160615105
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl 4-bromohexa-2,4-dienoate
CID 71325947
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (Z)-4-bromo-3-methoxybut-2-enoate
CID 5374500
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate
CID 130312327
dimethyl octa-2,4,6-trienedioate
CID 5250542

Frequently Asked Questions

What is the IUPAC name of methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate?
The IUPAC name of methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate (CID 24788019) is methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate.
What is the SMILES notation for methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate?
The canonical SMILES for methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate is COC(=O)/C=C/C(CBr)=N\O.
What is the InChIKey of methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate?
The InChIKey is AAFQVIGNCMAYGW-YNRRLODASA-N. The full InChI is InChI=1S/C6H8BrNO3/c1-11-6(9)3-2-5(4-7)8-10/h2-3,10H,4H2,1H3/b3-2+,8-5+.
What are the key properties of methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate?
methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate has a molecular weight of 222.04 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-5-bromo-4-hydroxyiminopent-2-enoate is sourced from PubChem (CID 24788019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).