2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid

C11H9NO3 — CID 122190344

IUPAC2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO3/c1-7(11(14)15)10(13)9-4-2-8(6-12)3-5-9/h2-5,10,13H,1H2,(H,14,15)
InChIKeyCSKQUNFQYQJUOU-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.23
Rot. Bonds3

About 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid

2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid (PubChem CID 122190344) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid
PubChem CID122190344
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO3/c1-7(11(14)15)10(13)9-4-2-8(6-12)3-5-9/h2-5,10,13H,1H2,(H,14,15)
InChIKeyCSKQUNFQYQJUOU-UHFFFAOYSA-N
XLogP1.23
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 12087
CID 12087
CID 44626352
CID 44626352
CID 270871
CID 270871
CID 92959
CID 92959
CID 10976082
CID 10976082
CID 506061
CID 506061
CID 2757954
CID 2757954
CID 6950815
CID 6950815
CID 22328018
CID 22328018
CID 9942369
CID 9942369
CID 15409573
CID 15409573
CID 2735057
CID 2735057

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid (CID 122190344) is 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid is C=C(C(=O)O)C(O)c1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid?
The InChIKey is CSKQUNFQYQJUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7(11(14)15)10(13)9-4-2-8(6-12)3-5-9/h2-5,10,13H,1H2,(H,14,15).
What are the key properties of 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid?
2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)-hydroxymethyl]prop-2-enoic acid is sourced from PubChem (CID 122190344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).