(E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid

C9H8ClNO2 — CID 22293816

IUPAC(E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid
SMILESNc1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C9H8ClNO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,11H2,(H,12,13)/b4-1+
InChIKeyADGUBKZWNNXUNX-DAFODLJHSA-N
MW197.62 g/mol
LogP2.02
Rot. Bonds2

About (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid

(E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid (PubChem CID 22293816) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid
PubChem CID22293816
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name(E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid
SMILESNc1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C9H8ClNO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,11H2,(H,12,13)/b4-1+
InChIKeyADGUBKZWNNXUNX-DAFODLJHSA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.02
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-(2-amino-5-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid (CID 22293816) is (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid is Nc1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid?
The InChIKey is ADGUBKZWNNXUNX-DAFODLJHSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,11H2,(H,12,13)/b4-1+.
What are the key properties of (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid?
(E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid has a molecular weight of 197.62 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-5-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 22293816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).