(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid

C11H8BrNO2 — CID 118821360

IUPAC(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)c(CBr)c1
InChIInChI=1S/C11H8BrNO2/c12-6-10-5-8(7-13)1-2-9(10)3-4-11(14)15/h1-5H,6H2,(H,14,15)/b4-3+
InChIKeyCJCSQWFJPLVBNT-ONEGZZNKSA-N
MW266.09 g/mol
LogP2.55
Rot. Bonds3

About (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid

(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid (PubChem CID 118821360) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
PubChem CID118821360
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)c(CBr)c1
InChIInChI=1S/C11H8BrNO2/c12-6-10-5-8(7-13)1-2-9(10)3-4-11(14)15/h1-5H,6H2,(H,14,15)/b4-3+
InChIKeyCJCSQWFJPLVBNT-ONEGZZNKSA-N
XLogP2.55
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650070
(E)-3-[2-(bromomethyl)-3-cyanophenyl]prop-2-enoic acid
CID 118821337
3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
CID 170837570
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
CID 70192814
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
2-[5-cyano-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884183

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid (CID 118821360) is (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid is N#Cc1ccc(/C=C/C(=O)O)c(CBr)c1.
What is the InChIKey of (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid?
The InChIKey is CJCSQWFJPLVBNT-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8BrNO2/c12-6-10-5-8(7-13)1-2-9(10)3-4-11(14)15/h1-5H,6H2,(H,14,15)/b4-3+.
What are the key properties of (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid?
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid has a molecular weight of 266.09 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid is sourced from PubChem (CID 118821360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).