[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C14H12Cl2N2O3 — CID 2629236

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-18-6-2-3-12(18)14(20)21-8-13(19)17-11-5-4-9(15)7-10(11)16/h2-7H,8H2,1H3,(H,17,19)
InChIKeyIXYJSDPSWUGUEH-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.13
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2629236) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2629236
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O3/c1-18-6-2-3-12(18)14(20)21-8-13(19)17-11-5-4-9(15)7-10(11)16/h2-7H,8H2,1H3,(H,17,19)
InChIKeyIXYJSDPSWUGUEH-UHFFFAOYSA-N
XLogP3.13
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-5-methoxycarbonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 17422571
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629282
[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284608
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554474
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
[2-(2,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2435715

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2629236) is [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is IXYJSDPSWUGUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-18-6-2-3-12(18)14(20)21-8-13(19)17-11-5-4-9(15)7-10(11)16/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2629236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).