ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate

C10H10Cl3NO3 — CID 45378502

IUPACethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
SMILESCCO[13C](=O)[13c]1cc(C(=O)C(Cl)(Cl)Cl)[15nH][13c]1[13CH3]
InChIInChI=1S/C10H10Cl3NO3/c1-3-17-9(16)6-4-7(14-5(6)2)8(15)10(11,12)13/h4,14H,3H2,1-2H3/i2+1,5+1,6+1,9+1,14+1
InChIKeyPHNMYDJNPASESD-JLZAESTESA-N
MW303.52 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate

ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate (PubChem CID 45378502) has the molecular formula C10H10Cl3NO3 and a molecular weight of 303.52 g/mol. Its IUPAC name is ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
PubChem CID45378502
Molecular FormulaC10H10Cl3NO3
Molecular Weight303.52 g/mol
Exact Mass301.98
IUPAC Nameethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
SMILESCCO[13C](=O)[13c]1cc(C(=O)C(Cl)(Cl)Cl)[15nH][13c]1[13CH3]
InChIInChI=1S/C10H10Cl3NO3/c1-3-17-9(16)6-4-7(14-5(6)2)8(15)10(11,12)13/h4,14H,3H2,1-2H3/i2+1,5+1,6+1,9+1,14+1
InChIKeyPHNMYDJNPASESD-JLZAESTESA-N
XLogP3.05
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 5-ethyl-1H-pyrrole-2,4-dicarboxylate
CID 121015696
ethyl 5-methoxy-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 69225135
diethyl 5-(oxo(113C)methyl)-(4,5-13C2,115N)1H-pyrrole-2,4-dicarboxylate
CID 45379992
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
CID 121390092
ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 972820
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 46320509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate (CID 45378502) is ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate is CCO[13C](=O)[13c]1cc(C(=O)C(Cl)(Cl)Cl)[15nH][13c]1[13CH3].
What is the InChIKey of ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate?
The InChIKey is PHNMYDJNPASESD-JLZAESTESA-N. The full InChI is InChI=1S/C10H10Cl3NO3/c1-3-17-9(16)6-4-7(14-5(6)2)8(15)10(11,12)13/h4,14H,3H2,1-2H3/i2+1,5+1,6+1,9+1,14+1.
What are the key properties of ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate?
ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate has a molecular weight of 303.52 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate is sourced from PubChem (CID 45378502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).