3-(4-aminophenyl)-3-cyanoprop-2-enoic acid

C10H8N2O2 — CID 67568368

IUPAC3-(4-aminophenyl)-3-cyanoprop-2-enoic acid
SMILESN#CC(=CC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C10H8N2O2/c11-6-8(5-10(13)14)7-1-3-9(12)4-2-7/h1-5H,12H2,(H,13,14)
InChIKeyRVEDZEPFMOLHMI-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.26
Rot. Bonds2

About 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid

3-(4-aminophenyl)-3-cyanoprop-2-enoic acid (PubChem CID 67568368) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-3-cyanoprop-2-enoic acid
PubChem CID67568368
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name3-(4-aminophenyl)-3-cyanoprop-2-enoic acid
SMILESN#CC(=CC(=O)O)c1ccc(N)cc1
InChIInChI=1S/C10H8N2O2/c11-6-8(5-10(13)14)7-1-3-9(12)4-2-7/h1-5H,12H2,(H,13,14)
InChIKeyRVEDZEPFMOLHMI-UHFFFAOYSA-N
XLogP1.26
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid?
The IUPAC name of 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid (CID 67568368) is 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid?
The canonical SMILES for 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid is N#CC(=CC(=O)O)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid?
The InChIKey is RVEDZEPFMOLHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c11-6-8(5-10(13)14)7-1-3-9(12)4-2-7/h1-5H,12H2,(H,13,14).
What are the key properties of 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid?
3-(4-aminophenyl)-3-cyanoprop-2-enoic acid has a molecular weight of 188.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-3-cyanoprop-2-enoic acid is sourced from PubChem (CID 67568368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).