methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H15Br2N3O6 — CID 168561454

IUPACmethyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(C)cc(Br)c([N+](=O)[O-])c2Br)C(=O)N(CCO)C1
InChIInChI=1S/C15H15Br2N3O6/c1-7-5-9(16)13(20(24)25)10(17)11(7)18-12-8(15(23)26-2)6-19(3-4-21)14(12)22/h5,18,21H,3-4,6H2,1-2H3
InChIKeyGMHBIHLYSCBVNN-UHFFFAOYSA-N
MW493.11 g/mol
LogP2.10
Rot. Bonds6

About methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561454) has the molecular formula C15H15Br2N3O6 and a molecular weight of 493.11 g/mol. Its IUPAC name is methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561454
Molecular FormulaC15H15Br2N3O6
Molecular Weight493.11 g/mol
Exact Mass490.93
IUPAC Namemethyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(C)cc(Br)c([N+](=O)[O-])c2Br)C(=O)N(CCO)C1
InChIInChI=1S/C15H15Br2N3O6/c1-7-5-9(16)13(20(24)25)10(17)11(7)18-12-8(15(23)26-2)6-19(3-4-21)14(12)22/h5,18,21H,3-4,6H2,1-2H3
InChIKeyGMHBIHLYSCBVNN-UHFFFAOYSA-N
XLogP2.10
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.11
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561536
methyl 4-(2,3-dimethyl-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562084
methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565160
methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(2,6-dibromo-4-propan-2-ylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564879
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
CID 168562257
methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565624

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561454) is methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(C)cc(Br)c([N+](=O)[O-])c2Br)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is GMHBIHLYSCBVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N3O6/c1-7-5-9(16)13(20(24)25)10(17)11(7)18-12-8(15(23)26-2)6-19(3-4-21)14(12)22/h5,18,21H,3-4,6H2,1-2H3.
What are the key properties of methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 493.11 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).