ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate

C13H13ClN2O2 — CID 67068489

IUPACethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)12-11(6-7-15-12)16-10-5-3-4-9(14)8-10/h3-8,15-16H,2H2,1H3
InChIKeyMUMNYBHHNUDUNS-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.59
Rot. Bonds4

About ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate

ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate (PubChem CID 67068489) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
PubChem CID67068489
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Nameethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)12-11(6-7-15-12)16-10-5-3-4-9(14)8-10/h3-8,15-16H,2H2,1H3
InChIKeyMUMNYBHHNUDUNS-UHFFFAOYSA-N
XLogP3.59
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
CID 12930188
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
ethyl 4-[(3-chlorophenyl)carbamoyl]-2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 12848010
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate (CID 67068489) is ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate?
The InChIKey is MUMNYBHHNUDUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-18-13(17)12-11(6-7-15-12)16-10-5-3-4-9(14)8-10/h3-8,15-16H,2H2,1H3.
What are the key properties of ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate?
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67068489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).