3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid

C15H14BrNO3 — CID 77071699

IUPAC3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
SMILESN#CCC1(COc2c(Br)cccc2C=CC(=O)O)CC1
InChIInChI=1S/C15H14BrNO3/c16-12-3-1-2-11(4-5-13(18)19)14(12)20-10-15(6-7-15)8-9-17/h1-5H,6-8,10H2,(H,18,19)
InChIKeyAWZSYMAKTVRBMC-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.62
Rot. Bonds6

About 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid

3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 77071699) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID77071699
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
SMILESN#CCC1(COc2c(Br)cccc2C=CC(=O)O)CC1
InChIInChI=1S/C15H14BrNO3/c16-12-3-1-2-11(4-5-13(18)19)14(12)20-10-15(6-7-15)8-9-17/h1-5H,6-8,10H2,(H,18,19)
InChIKeyAWZSYMAKTVRBMC-UHFFFAOYSA-N
XLogP3.62
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115957049
3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
CID 65496714
3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
CID 77071598
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76899357
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 76899358
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid (CID 77071699) is 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid is N#CCC1(COc2c(Br)cccc2C=CC(=O)O)CC1.
What is the InChIKey of 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is AWZSYMAKTVRBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-12-3-1-2-11(4-5-13(18)19)14(12)20-10-15(6-7-15)8-9-17/h1-5H,6-8,10H2,(H,18,19).
What are the key properties of 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77071699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).