ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate

C14H14ClNO3 — CID 134640787

IUPACethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)C(C)Cl)c1CC#N
InChIInChI=1S/C14H14ClNO3/c1-3-19-14(18)12-6-4-5-11(10(12)7-8-16)13(17)9(2)15/h4-6,9H,3,7H2,1-2H3
InChIKeyTXJNTQMMAQBUTG-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.74
Rot. Bonds5

About ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate

ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate (PubChem CID 134640787) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
PubChem CID134640787
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Nameethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)C(C)Cl)c1CC#N
InChIInChI=1S/C14H14ClNO3/c1-3-19-14(18)12-6-4-5-11(10(12)7-8-16)13(17)9(2)15/h4-6,9H,3,7H2,1-2H3
InChIKeyTXJNTQMMAQBUTG-UHFFFAOYSA-N
XLogP2.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
CID 134643441
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
CID 134644964
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
ethyl 3-chloro-2-cyanobenzoate
CID 14696600

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate?
The IUPAC name of ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate (CID 134640787) is ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate.
What is the SMILES notation for ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate?
The canonical SMILES for ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate is CCOC(=O)c1cccc(C(=O)C(C)Cl)c1CC#N.
What is the InChIKey of ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate?
The InChIKey is TXJNTQMMAQBUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-3-19-14(18)12-6-4-5-11(10(12)7-8-16)13(17)9(2)15/h4-6,9H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate?
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate has a molecular weight of 279.72 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate is sourced from PubChem (CID 134640787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).