ethyl 5-amino-2-(2-chloropropanoyl)benzoate

C12H14ClNO3 — CID 134644200

IUPACethyl 5-amino-2-(2-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1C(=O)C(C)Cl
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(16)10-6-8(14)4-5-9(10)11(15)7(2)13/h4-7H,3,14H2,1-2H3
InChIKeyUZVDJMWBUTYNLD-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-amino-2-(2-chloropropanoyl)benzoate

ethyl 5-amino-2-(2-chloropropanoyl)benzoate (PubChem CID 134644200) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 5-amino-2-(2-chloropropanoyl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(2-chloropropanoyl)benzoate
PubChem CID134644200
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 5-amino-2-(2-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1C(=O)C(C)Cl
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(16)10-6-8(14)4-5-9(10)11(15)7(2)13/h4-7H,3,14H2,1-2H3
InChIKeyUZVDJMWBUTYNLD-UHFFFAOYSA-N
XLogP2.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
1-(4-amino-2-sulfanylphenyl)-2-chloropropan-1-one
CID 118804186
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
ethyl 4-(2-chloropropanoyl)-3-formylbenzoate
CID 134641196
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
ethyl 5-amino-2-[1-hydroxypropan-2-yl(methyl)amino]benzoate
CID 104553683
ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
CID 134643770
ethyl 5-amino-2-[(1-amino-1-oxopropan-2-yl)amino]benzoate
CID 61306773

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(2-chloropropanoyl)benzoate?
The IUPAC name of ethyl 5-amino-2-(2-chloropropanoyl)benzoate (CID 134644200) is ethyl 5-amino-2-(2-chloropropanoyl)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(2-chloropropanoyl)benzoate?
The canonical SMILES for ethyl 5-amino-2-(2-chloropropanoyl)benzoate is CCOC(=O)c1cc(N)ccc1C(=O)C(C)Cl.
What is the InChIKey of ethyl 5-amino-2-(2-chloropropanoyl)benzoate?
The InChIKey is UZVDJMWBUTYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-17-12(16)10-6-8(14)4-5-9(10)11(15)7(2)13/h4-7H,3,14H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(2-chloropropanoyl)benzoate?
ethyl 5-amino-2-(2-chloropropanoyl)benzoate has a molecular weight of 255.70 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(2-chloropropanoyl)benzoate is sourced from PubChem (CID 134644200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).