(E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid

C9H9NO3 — CID 19901184

IUPAC(E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid
SMILESNc1cc(O)ccc1/C=C/C(=O)O
InChIInChI=1S/C9H9NO3/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5,11H,10H2,(H,12,13)/b4-2+
InChIKeyRKVNSBMRBFESOX-DUXPYHPUSA-N
MW179.18 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid

(E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 19901184) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID19901184
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name(E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid
SMILESNc1cc(O)ccc1/C=C/C(=O)O
InChIInChI=1S/C9H9NO3/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5,11H,10H2,(H,12,13)/b4-2+
InChIKeyRKVNSBMRBFESOX-DUXPYHPUSA-N
XLogP1.07
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid (CID 19901184) is (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid is Nc1cc(O)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is RKVNSBMRBFESOX-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H9NO3/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5,11H,10H2,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid?
(E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 179.18 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 19901184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).