(Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid

C12H13NO3 — CID 2049773

IUPAC(Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C\c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-8-3-5-10(6-4-8)7-11(12(15)16)13-9(2)14/h3-7H,1-2H3,(H,13,14)(H,15,16)/b11-7-
InChIKeyXLKTTWGSTMQVIL-XFFZJAGNSA-N
MW219.24 g/mol
LogP1.56
Rot. Bonds3

About (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid

(Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid (PubChem CID 2049773) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid
PubChem CID2049773
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C\c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-8-3-5-10(6-4-8)7-11(12(15)16)13-9(2)14/h3-7H,1-2H3,(H,13,14)(H,15,16)/b11-7-
InChIKeyXLKTTWGSTMQVIL-XFFZJAGNSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid (CID 2049773) is (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid is CC(=O)N/C(=C\c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid?
The InChIKey is XLKTTWGSTMQVIL-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-3-5-10(6-4-8)7-11(12(15)16)13-9(2)14/h3-7H,1-2H3,(H,13,14)(H,15,16)/b11-7-.
What are the key properties of (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid?
(Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-3-(4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 2049773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).