ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate

C12H12BrClO2 — CID 14812496

IUPACethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(Cl)c1)CBr
InChIInChI=1S/C12H12BrClO2/c1-2-16-12(15)10(8-13)6-9-4-3-5-11(14)7-9/h3-7H,2,8H2,1H3/b10-6+
InChIKeyAIRYEZSAVQUCQD-UXBLZVDNSA-N
MW303.58 g/mol
LogP3.68
Rot. Bonds4

About ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate

ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 14812496) has the molecular formula C12H12BrClO2 and a molecular weight of 303.58 g/mol. Its IUPAC name is ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID14812496
Molecular FormulaC12H12BrClO2
Molecular Weight303.58 g/mol
Exact Mass301.97
IUPAC Nameethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(Cl)c1)CBr
InChIInChI=1S/C12H12BrClO2/c1-2-16-12(15)10(8-13)6-9-4-3-5-11(14)7-9/h3-7H,2,8H2,1H3/b10-6+
InChIKeyAIRYEZSAVQUCQD-UXBLZVDNSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (E)-3-(3-chlorophenyl)-2-phenylselanylprop-2-enoate
CID 6110099
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(3-chlorophenyl)-3-methylidenepent-4-enoate
CID 135035028
methyl (Z)-3-(3-chlorophenyl)-2-(iodomethyl)prop-2-enoate
CID 141213977
ethyl (2E)-2-[(3-methylphenyl)methylidene]hex-5-enoate
CID 102172344
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate (CID 14812496) is ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1cccc(Cl)c1)CBr.
What is the InChIKey of ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is AIRYEZSAVQUCQD-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H12BrClO2/c1-2-16-12(15)10(8-13)6-9-4-3-5-11(14)7-9/h3-7H,2,8H2,1H3/b10-6+.
What are the key properties of ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate?
ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 303.58 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 14812496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).