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

C12H13NO3 — CID 18321824

IUPAC(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H13NO3/c1-8-7-10(4-6-12(15)16)3-5-11(8)13-9(2)14/h3-7H,1-2H3,(H,13,14)(H,15,16)/b6-4+
InChIKeyKCNYFGBDSUEYAU-GQCTYLIASA-N
MW219.24 g/mol
LogP2.05
Rot. Bonds3

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

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid (PubChem CID 18321824) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
PubChem CID18321824
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
SMILESCC(=O)Nc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H13NO3/c1-8-7-10(4-6-12(15)16)3-5-11(8)13-9(2)14/h3-7H,1-2H3,(H,13,14)(H,15,16)/b6-4+
InChIKeyKCNYFGBDSUEYAU-GQCTYLIASA-N
XLogP2.05
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 ≤ 52.05
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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Related Compounds

3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[3-methyl-4-(1,2-oxazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 76907432
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid (CID 18321824) is (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid is CC(=O)Nc1ccc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid?
The InChIKey is KCNYFGBDSUEYAU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-7-10(4-6-12(15)16)3-5-11(8)13-9(2)14/h3-7H,1-2H3,(H,13,14)(H,15,16)/b6-4+.
What are the key properties of (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid?
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 18321824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).