methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate

C12H12ClNO3 — CID 15113909

IUPACmethyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)ccc1NC(C)=O
InChIInChI=1S/C12H12ClNO3/c1-8(15)14-11-5-4-10(13)7-9(11)3-6-12(16)17-2/h3-7H,1-2H3,(H,14,15)/b6-3+
InChIKeyRVIRQUFIRCWFMP-ZZXKWVIFSA-N
MW253.69 g/mol
LogP2.48
Rot. Bonds3

About methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate

methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate (PubChem CID 15113909) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
PubChem CID15113909
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)ccc1NC(C)=O
InChIInChI=1S/C12H12ClNO3/c1-8(15)14-11-5-4-10(13)7-9(11)3-6-12(16)17-2/h3-7H,1-2H3,(H,14,15)/b6-3+
InChIKeyRVIRQUFIRCWFMP-ZZXKWVIFSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate (CID 15113909) is methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate is COC(=O)/C=C/c1cc(Cl)ccc1NC(C)=O.
What is the InChIKey of methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
The InChIKey is RVIRQUFIRCWFMP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-8(15)14-11-5-4-10(13)7-9(11)3-6-12(16)17-2/h3-7H,1-2H3,(H,14,15)/b6-3+.
What are the key properties of methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate?
methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate has a molecular weight of 253.69 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 15113909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).