(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid

C14H12BrNO3 — CID 134650070

IUPAC(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid
SMILESN#CCc1ccc(/C=C/C(=O)O)c(CC(=O)CBr)c1
InChIInChI=1S/C14H12BrNO3/c15-9-13(17)8-12-7-10(5-6-16)1-2-11(12)3-4-14(18)19/h1-4,7H,5,8-9H2,(H,18,19)/b4-3+
InChIKeyCQPDTLNDTNCBRT-ONEGZZNKSA-N
MW322.16 g/mol
LogP2.36
Rot. Bonds6

About (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid (PubChem CID 134650070) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid
PubChem CID134650070
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid
SMILESN#CCc1ccc(/C=C/C(=O)O)c(CC(=O)CBr)c1
InChIInChI=1S/C14H12BrNO3/c15-9-13(17)8-12-7-10(5-6-16)1-2-11(12)3-4-14(18)19/h1-4,7H,5,8-9H2,(H,18,19)/b4-3+
InChIKeyCQPDTLNDTNCBRT-ONEGZZNKSA-N
XLogP2.36
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid (CID 134650070) is (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid is N#CCc1ccc(/C=C/C(=O)O)c(CC(=O)CBr)c1.
What is the InChIKey of (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid?
The InChIKey is CQPDTLNDTNCBRT-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-9-13(17)8-12-7-10(5-6-16)1-2-11(12)3-4-14(18)19/h1-4,7H,5,8-9H2,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-bromo-2-oxopropyl)-4-(cyanomethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134650070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).