methyl 4-[(2-chloropropanoylamino)methyl]benzoate

C12H14ClNO3 — CID 42920711

IUPACmethyl 4-[(2-chloropropanoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(13)11(15)14-7-9-3-5-10(6-4-9)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyIZDWLSJOGMNKOY-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.72
Rot. Bonds4

About methyl 4-[(2-chloropropanoylamino)methyl]benzoate

methyl 4-[(2-chloropropanoylamino)methyl]benzoate (PubChem CID 42920711) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 4-[(2-chloropropanoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloropropanoylamino)methyl]benzoate
PubChem CID42920711
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 4-[(2-chloropropanoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Cl)cc1
InChIInChI=1S/C12H14ClNO3/c1-8(13)11(15)14-7-9-3-5-10(6-4-9)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyIZDWLSJOGMNKOY-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloropropanoylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-chloropropanoylamino)methyl]benzoate (CID 42920711) is methyl 4-[(2-chloropropanoylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-chloropropanoylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-chloropropanoylamino)methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)Cl)cc1.
What is the InChIKey of methyl 4-[(2-chloropropanoylamino)methyl]benzoate?
The InChIKey is IZDWLSJOGMNKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(13)11(15)14-7-9-3-5-10(6-4-9)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-[(2-chloropropanoylamino)methyl]benzoate?
methyl 4-[(2-chloropropanoylamino)methyl]benzoate has a molecular weight of 255.70 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloropropanoylamino)methyl]benzoate is sourced from PubChem (CID 42920711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).