methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate

C12H12BrNO3 — CID 59052935

IUPACmethyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
SMILESCO/N=C/c1ccc(Br)cc1/C=C/C(=O)OC
InChIInChI=1S/C12H12BrNO3/c1-16-12(15)6-4-9-7-11(13)5-3-10(9)8-14-17-2/h3-8H,1-2H3/b6-4+,14-8+
InChIKeyBPYJTTOJNKAGBP-SITOFEAGSA-N
MW298.14 g/mol
LogP2.62
Rot. Bonds4

About methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate

methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate (PubChem CID 59052935) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
PubChem CID59052935
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namemethyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
SMILESCO/N=C/c1ccc(Br)cc1/C=C/C(=O)OC
InChIInChI=1S/C12H12BrNO3/c1-16-12(15)6-4-9-7-11(13)5-3-10(9)8-14-17-2/h3-8H,1-2H3/b6-4+,14-8+
InChIKeyBPYJTTOJNKAGBP-SITOFEAGSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate 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

methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 118370786
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
ethane;methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methylideneamino]-5-fluorophenyl]prop-2-enoate
CID 144922152
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate
CID 59613909
methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
CID 156868383
methyl 3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoate
CID 138114377

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate (CID 59052935) is methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate is CO/N=C/c1ccc(Br)cc1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
The InChIKey is BPYJTTOJNKAGBP-SITOFEAGSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-16-12(15)6-4-9-7-11(13)5-3-10(9)8-14-17-2/h3-8H,1-2H3/b6-4+,14-8+.
What are the key properties of methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate?
methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate has a molecular weight of 298.14 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-bromo-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 59052935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).