ethyl 3-bromo-2-prop-2-enoxyiminopropanoate

C8H12BrNO3 — CID 118021342

IUPACethyl 3-bromo-2-prop-2-enoxyiminopropanoate
SMILESC=CCON=C(CBr)C(=O)OCC
InChIInChI=1S/C8H12BrNO3/c1-3-5-13-10-7(6-9)8(11)12-4-2/h3H,1,4-6H2,2H3
InChIKeyMDTVJBRWNLKKLF-UHFFFAOYSA-N
MW250.09 g/mol
LogP1.50
Rot. Bonds6

About ethyl 3-bromo-2-prop-2-enoxyiminopropanoate

ethyl 3-bromo-2-prop-2-enoxyiminopropanoate (PubChem CID 118021342) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is ethyl 3-bromo-2-prop-2-enoxyiminopropanoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-prop-2-enoxyiminopropanoate
PubChem CID118021342
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Nameethyl 3-bromo-2-prop-2-enoxyiminopropanoate
SMILESC=CCON=C(CBr)C(=O)OCC
InChIInChI=1S/C8H12BrNO3/c1-3-5-13-10-7(6-9)8(11)12-4-2/h3H,1,4-6H2,2H3
InChIKeyMDTVJBRWNLKKLF-UHFFFAOYSA-N
XLogP1.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
CID 54297668
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
CID 118625551
ethyl (3E)-3-cyclopropyl-3-prop-2-enoxyiminopropanoate
CID 53254304
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
N-prop-2-enoxypentan-3-imine
CID 174974673
2-prop-2-enoxyiminopropanoic acid
CID 54318593
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
ethyl 3-bromo-2-iodoprop-2-enoate
CID 71382250
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
ethyl 2-methoxyimino-4-oxobutanoate
CID 87332904
ethyl (2E)-2-hydroxyiminobut-3-enoate
CID 138059477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-prop-2-enoxyiminopropanoate?
The IUPAC name of ethyl 3-bromo-2-prop-2-enoxyiminopropanoate (CID 118021342) is ethyl 3-bromo-2-prop-2-enoxyiminopropanoate.
What is the SMILES notation for ethyl 3-bromo-2-prop-2-enoxyiminopropanoate?
The canonical SMILES for ethyl 3-bromo-2-prop-2-enoxyiminopropanoate is C=CCON=C(CBr)C(=O)OCC.
What is the InChIKey of ethyl 3-bromo-2-prop-2-enoxyiminopropanoate?
The InChIKey is MDTVJBRWNLKKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-3-5-13-10-7(6-9)8(11)12-4-2/h3H,1,4-6H2,2H3.
What are the key properties of ethyl 3-bromo-2-prop-2-enoxyiminopropanoate?
ethyl 3-bromo-2-prop-2-enoxyiminopropanoate has a molecular weight of 250.09 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-prop-2-enoxyiminopropanoate is sourced from PubChem (CID 118021342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).