3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid

C13H12BrNO3 — CID 76915946

IUPAC3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
SMILESCCC(C#N)Oc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C13H12BrNO3/c1-2-11(8-15)18-12-5-4-10(14)7-9(12)3-6-13(16)17/h3-7,11H,2H2,1H3,(H,16,17)
InChIKeyFOBQMDXFOCOPSV-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.23
Rot. Bonds5

About 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid

3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid (PubChem CID 76915946) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
PubChem CID76915946
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
SMILESCCC(C#N)Oc1ccc(Br)cc1C=CC(=O)O
InChIInChI=1S/C13H12BrNO3/c1-2-11(8-15)18-12-5-4-10(14)7-9(12)3-6-13(16)17/h3-7,11H,2H2,1H3,(H,16,17)
InChIKeyFOBQMDXFOCOPSV-UHFFFAOYSA-N
XLogP3.23
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753
(E)-3-[5-bromo-2-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 109374510
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
CID 102946884
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid (CID 76915946) is 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid is CCC(C#N)Oc1ccc(Br)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid?
The InChIKey is FOBQMDXFOCOPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-11(8-15)18-12-5-4-10(14)7-9(12)3-6-13(16)17/h3-7,11H,2H2,1H3,(H,16,17).
What are the key properties of 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid?
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid has a molecular weight of 310.15 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76915946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).