propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate

C13H13NO3 — CID 139577993

IUPACpropan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
SMILESCC(C)OC(=O)C(C#N)=Cc1ccccc1O
InChIInChI=1S/C13H13NO3/c1-9(2)17-13(16)11(8-14)7-10-5-3-4-6-12(10)15/h3-7,9,15H,1-2H3
InChIKeyNVHZXRZAMRFCQP-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.25
Rot. Bonds3

About propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate

propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate (PubChem CID 139577993) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
PubChem CID139577993
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namepropan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
SMILESCC(C)OC(=O)C(C#N)=Cc1ccccc1O
InChIInChI=1S/C13H13NO3/c1-9(2)17-13(16)11(8-14)7-10-5-3-4-6-12(10)15/h3-7,9,15H,1-2H3
InChIKeyNVHZXRZAMRFCQP-UHFFFAOYSA-N
XLogP2.25
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139578103
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721913
propan-2-yl 3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721912
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
CID 727736
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
propan-2-yl 2-cyano-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 75693032
propan-2-yl (Z)-3-(2H-chromen-3-yl)-2-cyanoprop-2-enoate
CID 47016477
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate (CID 139577993) is propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate is CC(C)OC(=O)C(C#N)=Cc1ccccc1O.
What is the InChIKey of propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
The InChIKey is NVHZXRZAMRFCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(2)17-13(16)11(8-14)7-10-5-3-4-6-12(10)15/h3-7,9,15H,1-2H3.
What are the key properties of propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 139577993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).