3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid

C14H12BrNO3 — CID 170837824

IUPAC3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
SMILESCC(Br)C(=O)c1c(C=CC(=O)O)cccc1CC#N
InChIInChI=1S/C14H12BrNO3/c1-9(15)14(19)13-10(5-6-12(17)18)3-2-4-11(13)7-8-16/h2-6,9H,7H2,1H3,(H,17,18)
InChIKeySBHUWFHYPGPNEJ-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.82
Rot. Bonds5

About 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid

3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid (PubChem CID 170837824) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
PubChem CID170837824
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
SMILESCC(Br)C(=O)c1c(C=CC(=O)O)cccc1CC#N
InChIInChI=1S/C14H12BrNO3/c1-9(15)14(19)13-10(5-6-12(17)18)3-2-4-11(13)7-8-16/h2-6,9H,7H2,1H3,(H,17,18)
InChIKeySBHUWFHYPGPNEJ-UHFFFAOYSA-N
XLogP2.82
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.82
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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Related Compounds

2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
CID 170837874
2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
CID 131262008
(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650079
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
CID 165352807
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
(E)-3-[2-(bromomethyl)-3-cyanophenyl]prop-2-enoic acid
CID 118821337
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 43147727

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid (CID 170837824) is 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid is CC(Br)C(=O)c1c(C=CC(=O)O)cccc1CC#N.
What is the InChIKey of 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid?
The InChIKey is SBHUWFHYPGPNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9(15)14(19)13-10(5-6-12(17)18)3-2-4-11(13)7-8-16/h2-6,9H,7H2,1H3,(H,17,18).
What are the key properties of 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid?
3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170837824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).