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

C10H11NO3 — CID 67504155

IUPAC(E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(N)c1
InChIInChI=1S/C10H11NO3/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/b5-3+
InChIKeyBHZLVJGMNXEMRR-HWKANZROSA-N
MW193.20 g/mol
LogP1.38
Rot. Bonds3

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

(E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 67504155) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid
PubChem CID67504155
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name(E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)c(N)c1
InChIInChI=1S/C10H11NO3/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/b5-3+
InChIKeyBHZLVJGMNXEMRR-HWKANZROSA-N
XLogP1.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid (CID 67504155) is (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)c(N)c1.
What is the InChIKey of (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is BHZLVJGMNXEMRR-HWKANZROSA-N. The full InChI is InChI=1S/C10H11NO3/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6H,11H2,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 193.20 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67504155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).