[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate

C12H13BrO2 — CID 143194927

IUPAC[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate
SMILESC/C=C/OC(=O)c1cccc(C)c1CBr
InChIInChI=1S/C12H13BrO2/c1-3-7-15-12(14)10-6-4-5-9(2)11(10)8-13/h3-7H,8H2,1-2H3/b7-3+
InChIKeyYLBUQUGKSUUNSK-XVNBXDOJSA-N
MW269.14 g/mol
LogP3.58
Rot. Bonds3

About [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate

[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate (PubChem CID 143194927) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate
PubChem CID143194927
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate
SMILESC/C=C/OC(=O)c1cccc(C)c1CBr
InChIInChI=1S/C12H13BrO2/c1-3-7-15-12(14)10-6-4-5-9(2)11(10)8-13/h3-7H,8H2,1-2H3/b7-3+
InChIKeyYLBUQUGKSUUNSK-XVNBXDOJSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.58
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid
CID 150657532
CID 88887659
CID 88887659
[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
CID 87695669
ethyl 2-(bromomethyl)-3-hydrazinylbenzoate
CID 134648707
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
methyl 3-acetyloxy-2-(bromomethyl)benzoate
CID 67335171
bis(2-ethyl-3-methylphenyl)methanone
CID 141055739
bromo 2-amino-3-methylbenzoate
CID 174426723
ethyl 2-prop-1-enoxybenzoate
CID 57040504

Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate?
The IUPAC name of [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate (CID 143194927) is [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate.
What is the SMILES notation for [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate?
The canonical SMILES for [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate is C/C=C/OC(=O)c1cccc(C)c1CBr.
What is the InChIKey of [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate?
The InChIKey is YLBUQUGKSUUNSK-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-7-15-12(14)10-6-4-5-9(2)11(10)8-13/h3-7H,8H2,1-2H3/b7-3+.
What are the key properties of [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate?
[(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate has a molecular weight of 269.14 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] 2-(bromomethyl)-3-methylbenzoate is sourced from PubChem (CID 143194927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).