methyl (E)-3-(3-bromophenyl)prop-2-enoate

C10H9BrO2 — CID 1482751

IUPACmethyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C10H9BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3/b6-5+
InChIKeyGPBINNSHRSTZQE-AATRIKPKSA-N
MW241.08 g/mol
LogP2.64
Rot. Bonds2

About methyl (E)-3-(3-bromophenyl)prop-2-enoate

methyl (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 1482751) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is methyl (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID1482751
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Namemethyl (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C10H9BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3/b6-5+
InChIKeyGPBINNSHRSTZQE-AATRIKPKSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-bromophenyl)prop-2-enoate (CID 1482751) is methyl (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-bromophenyl)prop-2-enoate is COC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of methyl (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is GPBINNSHRSTZQE-AATRIKPKSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3/b6-5+.
What are the key properties of methyl (E)-3-(3-bromophenyl)prop-2-enoate?
methyl (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 241.08 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 1482751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).