2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid

C10H7NO3 — CID 2102

IUPAC2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)
InChIKeyAFVLVVWMAFSXCK-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.38
Rot. Bonds2

About 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid

2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 2102) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID2102
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)
InChIKeyAFVLVVWMAFSXCK-UHFFFAOYSA-N
XLogP1.38
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

P-Coumaric Acid
CID 637542
O-Coumaric Acid
CID 637540
3-coumaric acid, (E)-
CID 637541
4-Hydroxybenzyl cyanide
CID 26548
4-Cyanophenol
CID 13019
Methyl-P-Coumarate
CID 5319562
4-Hydroxybenzylidenemalononitrile
CID 92970
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid
CID 636708
Cis-P-Coumaric Acid
CID 1549106
4-Hydroxycinnamate
CID 54708745
p-Hydroxybenzalacetone
CID 796857
alpha-Cyano-4-methoxycinnamic acid
CID 736236

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid (CID 2102) is 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid is N#CC(=Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is AFVLVVWMAFSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14).
What are the key properties of 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid?
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 2102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).