2-bromoethylbenzene;3-methoxyprop-2-enoic acid

C12H15BrO3 — CID 67752578

IUPAC2-bromoethylbenzene;3-methoxyprop-2-enoic acid
SMILESBrCCc1ccccc1.COC=CC(=O)O
InChIInChI=1S/C8H9Br.C4H6O3/c9-7-6-8-4-2-1-3-5-8;1-7-3-2-4(5)6/h1-5H,6-7H2;2-3H,1H3,(H,5,6)
InChIKeyCQQSMEBKSLYMNR-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.86
Rot. Bonds4

About 2-bromoethylbenzene;3-methoxyprop-2-enoic acid

2-bromoethylbenzene;3-methoxyprop-2-enoic acid (PubChem CID 67752578) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-bromoethylbenzene;3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-bromoethylbenzene;3-methoxyprop-2-enoic acid
PubChem CID67752578
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-bromoethylbenzene;3-methoxyprop-2-enoic acid
SMILESBrCCc1ccccc1.COC=CC(=O)O
InChIInChI=1S/C8H9Br.C4H6O3/c9-7-6-8-4-2-1-3-5-8;1-7-3-2-4(5)6/h1-5H,6-7H2;2-3H,1H3,(H,5,6)
InChIKeyCQQSMEBKSLYMNR-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
sodium;hydride;3-methoxyprop-2-enoic acid
CID 175287980
bromomethylbenzene;methyl formate
CID 170165460
5-methoxypenta-2,4-dienoic acid
CID 54531073
2-phenylethyl (E)-but-2-enoate
CID 5354304
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
S-(2-phenylethyl) 2-bromo-2-methylpropanethioate
CID 71421981
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
2-bromoethyl 3-phenylpropanoate
CID 101450584
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431

Frequently Asked Questions

What is the IUPAC name of 2-bromoethylbenzene;3-methoxyprop-2-enoic acid?
The IUPAC name of 2-bromoethylbenzene;3-methoxyprop-2-enoic acid (CID 67752578) is 2-bromoethylbenzene;3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-bromoethylbenzene;3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-bromoethylbenzene;3-methoxyprop-2-enoic acid is BrCCc1ccccc1.COC=CC(=O)O.
What is the InChIKey of 2-bromoethylbenzene;3-methoxyprop-2-enoic acid?
The InChIKey is CQQSMEBKSLYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br.C4H6O3/c9-7-6-8-4-2-1-3-5-8;1-7-3-2-4(5)6/h1-5H,6-7H2;2-3H,1H3,(H,5,6).
What are the key properties of 2-bromoethylbenzene;3-methoxyprop-2-enoic acid?
2-bromoethylbenzene;3-methoxyprop-2-enoic acid has a molecular weight of 287.15 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethylbenzene;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67752578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).