(E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride

C9H10ClNO2 — CID 6504402

IUPAC(E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride
SMILESCl.Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H/b6-3+;
InChIKeySFRAURMUQMJLPG-ZIKNSQGESA-N
MW199.64 g/mol
LogP1.79
Rot. Bonds2

About (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride

(E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride (PubChem CID 6504402) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride
PubChem CID6504402
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name(E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride
SMILESCl.Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H/b6-3+;
InChIKeySFRAURMUQMJLPG-ZIKNSQGESA-N
XLogP1.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-aminophenyl)prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride (CID 6504402) is (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride is Cl.Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride?
The InChIKey is SFRAURMUQMJLPG-ZIKNSQGESA-N. The full InChI is InChI=1S/C9H9NO2.ClH/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6H,10H2,(H,11,12);1H/b6-3+;.
What are the key properties of (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride?
(E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride has a molecular weight of 199.64 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 6504402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).