3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid

C14H11NO4 — CID 66649761

IUPAC3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(C#N)=CC(=O)O)cc1
InChIInChI=1S/C14H11NO4/c1-9(2)14(18)19-12-5-3-10(4-6-12)11(8-15)7-13(16)17/h3-7H,1H2,2H3,(H,16,17)
InChIKeyYNKUWCJBRUSPCE-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.16
Rot. Bonds4

About 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid

3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid (PubChem CID 66649761) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
PubChem CID66649761
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(C#N)=CC(=O)O)cc1
InChIInChI=1S/C14H11NO4/c1-9(2)14(18)19-12-5-3-10(4-6-12)11(8-15)7-13(16)17/h3-7H,1H2,2H3,(H,16,17)
InChIKeyYNKUWCJBRUSPCE-UHFFFAOYSA-N
XLogP2.16
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
3-(4-aminophenyl)-3-cyanoprop-2-enoic acid
CID 67568368
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[4-[(2Z,4E)-1-hydroxy-4-methylhepta-2,4,6-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 137428614
[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
CID 123558143
[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
CID 126523851
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid (CID 66649761) is 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid is C=C(C)C(=O)Oc1ccc(C(C#N)=CC(=O)O)cc1.
What is the InChIKey of 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid?
The InChIKey is YNKUWCJBRUSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-9(2)14(18)19-12-5-3-10(4-6-12)11(8-15)7-13(16)17/h3-7H,1H2,2H3,(H,16,17).
What are the key properties of 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid?
3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66649761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).