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

C15H15NO3 — CID 77071598

IUPAC3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
SMILESN#CCC1(COc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C15H15NO3/c16-9-8-15(6-7-15)11-19-13-3-1-2-12(10-13)4-5-14(17)18/h1-5,10H,6-8,11H2,(H,17,18)
InChIKeyJCQMMQQYNMUVPU-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.86
Rot. Bonds6

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

3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 77071598) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID77071598
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
SMILESN#CCC1(COc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C15H15NO3/c16-9-8-15(6-7-15)11-19-13-3-1-2-12(10-13)4-5-14(17)18/h1-5,10H,6-8,11H2,(H,17,18)
InChIKeyJCQMMQQYNMUVPU-UHFFFAOYSA-N
XLogP2.86
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.86
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-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
CID 77071699
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29018379
(E)-3-[3-[(E)-3-chloroprop-2-enoxy]phenyl]prop-2-enoic acid
CID 29018429
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid (CID 77071598) is 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid is N#CCC1(COc2cccc(C=CC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is JCQMMQQYNMUVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c16-9-8-15(6-7-15)11-19-13-3-1-2-12(10-13)4-5-14(17)18/h1-5,10H,6-8,11H2,(H,17,18).
What are the key properties of 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid?
3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77071598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).