methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate

C12H12BrClO3 — CID 171471963

IUPACmethyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(Cl)c1CBr
InChIInChI=1S/C12H12BrClO3/c1-16-7-10(12(15)17-2)8-4-3-5-11(14)9(8)6-13/h3-5,7H,6H2,1-2H3/b10-7+
InChIKeyGGLKQNKDUSANLF-JXMROGBWSA-N
MW319.58 g/mol
LogP3.40
Rot. Bonds4

About methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate (PubChem CID 171471963) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
PubChem CID171471963
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Namemethyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cccc(Cl)c1CBr
InChIInChI=1S/C12H12BrClO3/c1-16-7-10(12(15)17-2)8-4-3-5-11(14)9(8)6-13/h3-5,7H,6H2,1-2H3/b10-7+
InChIKeyGGLKQNKDUSANLF-JXMROGBWSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
methyl (E)-2-[3-chloro-2-[[(Z)-[1-(3,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532887
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl (E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(3-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532917
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
methyl (E)-2-[2-[[(Z)-[1-(2,4-dichlorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-3-methoxyprop-2-enoate
CID 172562937
methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
CID 174340395
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
ethyl (Z)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 70404392
methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
CID 54436525
methyl 2-[2-[C-[(4-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 150818178

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate (CID 171471963) is methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1cccc(Cl)c1CBr.
What is the InChIKey of methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate?
The InChIKey is GGLKQNKDUSANLF-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-16-7-10(12(15)17-2)8-4-3-5-11(14)9(8)6-13/h3-5,7H,6H2,1-2H3/b10-7+.
What are the key properties of methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate has a molecular weight of 319.58 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-(bromomethyl)-3-chlorophenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 171471963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).