methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C14H14BrClN2O4 — CID 168565556

IUPACmethyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(Cl)cc(Br)c2)C(=O)N(CCO)C1
InChIInChI=1S/C14H14BrClN2O4/c1-22-14(21)11-7-18(2-3-19)13(20)12(11)17-10-5-8(15)4-9(16)6-10/h4-6,17,19H,2-3,7H2,1H3
InChIKeyBGNFTOWCJNXYLZ-UHFFFAOYSA-N
MW389.63 g/mol
LogP1.78
Rot. Bonds5

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

methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565556) has the molecular formula C14H14BrClN2O4 and a molecular weight of 389.63 g/mol. Its IUPAC name is methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565556
Molecular FormulaC14H14BrClN2O4
Molecular Weight389.63 g/mol
Exact Mass387.98
IUPAC Namemethyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(Cl)cc(Br)c2)C(=O)N(CCO)C1
InChIInChI=1S/C14H14BrClN2O4/c1-22-14(21)11-7-18(2-3-19)13(20)12(11)17-10-5-8(15)4-9(16)6-10/h4-6,17,19H,2-3,7H2,1H3
InChIKeyBGNFTOWCJNXYLZ-UHFFFAOYSA-N
XLogP1.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565556) is methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(Cl)cc(Br)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BGNFTOWCJNXYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O4/c1-22-14(21)11-7-18(2-3-19)13(20)12(11)17-10-5-8(15)4-9(16)6-10/h4-6,17,19H,2-3,7H2,1H3.
What are the key properties of methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 389.63 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).