(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate

C11H10BrO2- — CID 23371310

IUPAC(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
SMILESC/C(=C/C(=O)[O-])c1ccccc1CBr
InChIInChI=1S/C11H11BrO2/c1-8(6-11(13)14)10-5-3-2-4-9(10)7-12/h2-6H,7H2,1H3,(H,13,14)/p-1/b8-6-
InChIKeySITZPQQFPAKFFC-VURMDHGXSA-M
MW254.10 g/mol
LogP1.73
Rot. Bonds3

About (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate

(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate (PubChem CID 23371310) has the molecular formula C11H10BrO2- and a molecular weight of 254.10 g/mol. Its IUPAC name is (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Name(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
PubChem CID23371310
Molecular FormulaC11H10BrO2-
Molecular Weight254.10 g/mol
Exact Mass252.99
IUPAC Name(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
SMILESC/C(=C/C(=O)[O-])c1ccccc1CBr
InChIInChI=1S/C11H11BrO2/c1-8(6-11(13)14)10-5-3-2-4-9(10)7-12/h2-6H,7H2,1H3,(H,13,14)/p-1/b8-6-
InChIKeySITZPQQFPAKFFC-VURMDHGXSA-M
XLogP1.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate?
The IUPAC name of (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate (CID 23371310) is (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate.
What is the SMILES notation for (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate?
The canonical SMILES for (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate is C/C(=C/C(=O)[O-])c1ccccc1CBr.
What is the InChIKey of (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate?
The InChIKey is SITZPQQFPAKFFC-VURMDHGXSA-M. The full InChI is InChI=1S/C11H11BrO2/c1-8(6-11(13)14)10-5-3-2-4-9(10)7-12/h2-6H,7H2,1H3,(H,13,14)/p-1/b8-6-.
What are the key properties of (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate?
(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate has a molecular weight of 254.10 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(bromomethyl)phenyl]but-2-enoate is sourced from PubChem (CID 23371310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).