methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H13BrClN3O4 — CID 168565359

IUPACmethyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc(C#N)cc2Br)C(=O)N(CCO)C1
InChIInChI=1S/C15H13BrClN3O4/c1-24-15(23)9-7-20(2-3-21)14(22)12(9)19-13-10(16)4-8(6-18)5-11(13)17/h4-5,19,21H,2-3,7H2,1H3
InChIKeyVWRGFZKOWVBTPF-UHFFFAOYSA-N
MW414.64 g/mol
LogP1.65
Rot. Bonds5

About methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565359) has the molecular formula C15H13BrClN3O4 and a molecular weight of 414.64 g/mol. Its IUPAC name is methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565359
Molecular FormulaC15H13BrClN3O4
Molecular Weight414.64 g/mol
Exact Mass412.98
IUPAC Namemethyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc(C#N)cc2Br)C(=O)N(CCO)C1
InChIInChI=1S/C15H13BrClN3O4/c1-24-15(23)9-7-20(2-3-21)14(22)12(9)19-13-10(16)4-8(6-18)5-11(13)17/h4-5,19,21H,2-3,7H2,1H3
InChIKeyVWRGFZKOWVBTPF-UHFFFAOYSA-N
XLogP1.65
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565359) is methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(Cl)cc(C#N)cc2Br)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is VWRGFZKOWVBTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O4/c1-24-15(23)9-7-20(2-3-21)14(22)12(9)19-13-10(16)4-8(6-18)5-11(13)17/h4-5,19,21H,2-3,7H2,1H3.
What are the key properties of methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 414.64 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).