methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate

C12H12ClNO3 — CID 5310895

IUPACmethyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C12H12ClNO3/c1-8(7-11(15)17-2)14-12(16)9-5-3-4-6-10(9)13/h3-7H,1-2H3,(H,14,16)/b8-7+
InChIKeyATIAANMRWNEEQL-BQYQJAHWSA-N
MW253.69 g/mol
LogP2.15
Rot. Bonds3

About methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate

methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate (PubChem CID 5310895) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate
PubChem CID5310895
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C(\C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C12H12ClNO3/c1-8(7-11(15)17-2)14-12(16)9-5-3-4-6-10(9)13/h3-7H,1-2H3,(H,14,16)/b8-7+
InChIKeyATIAANMRWNEEQL-BQYQJAHWSA-N
XLogP2.15
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 ≤ 52.15
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-chlorobenzoyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate (CID 5310895) is methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate is COC(=O)/C=C(\C)NC(=O)c1ccccc1Cl.
What is the InChIKey of methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate?
The InChIKey is ATIAANMRWNEEQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-8(7-11(15)17-2)14-12(16)9-5-3-4-6-10(9)13/h3-7H,1-2H3,(H,14,16)/b8-7+.
What are the key properties of methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate?
methyl (E)-3-[(2-chlorobenzoyl)amino]but-2-enoate has a molecular weight of 253.69 g/mol, XLogP of 2.15, 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-chlorobenzoyl)amino]but-2-enoate is sourced from PubChem (CID 5310895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).