methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C14H14Br2N2O4 — CID 168563561

IUPACmethyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Br)c(Br)c2)C(=O)N(CCO)C1
InChIInChI=1S/C14H14Br2N2O4/c1-22-14(21)9-7-18(4-5-19)13(20)12(9)17-8-2-3-10(15)11(16)6-8/h2-3,6,17,19H,4-5,7H2,1H3
InChIKeyNPTHTZOVUVGOQN-UHFFFAOYSA-N
MW434.08 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563561) has the molecular formula C14H14Br2N2O4 and a molecular weight of 434.08 g/mol. Its IUPAC name is methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563561
Molecular FormulaC14H14Br2N2O4
Molecular Weight434.08 g/mol
Exact Mass431.93
IUPAC Namemethyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Br)c(Br)c2)C(=O)N(CCO)C1
InChIInChI=1S/C14H14Br2N2O4/c1-22-14(21)9-7-18(4-5-19)13(20)12(9)17-8-2-3-10(15)11(16)6-8/h2-3,6,17,19H,4-5,7H2,1H3
InChIKeyNPTHTZOVUVGOQN-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.08
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563561) is methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(Br)c(Br)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is NPTHTZOVUVGOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O4/c1-22-14(21)9-7-18(4-5-19)13(20)12(9)17-8-2-3-10(15)11(16)6-8/h2-3,6,17,19H,4-5,7H2,1H3.
What are the key properties of methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 434.08 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).