methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H13BrF3N3O6 — CID 168565160

IUPACmethyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c([N+](=O)[O-])ccc(Br)c2C(F)(F)F)C(=O)N(CCO)C1
InChIInChI=1S/C15H13BrF3N3O6/c1-28-14(25)7-6-21(4-5-23)13(24)11(7)20-12-9(22(26)27)3-2-8(16)10(12)15(17,18)19/h2-3,20,23H,4-6H2,1H3
InChIKeyPCNFJFBBRLCENM-UHFFFAOYSA-N
MW468.18 g/mol
LogP2.05
Rot. Bonds6

About methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565160) has the molecular formula C15H13BrF3N3O6 and a molecular weight of 468.18 g/mol. Its IUPAC name is methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565160
Molecular FormulaC15H13BrF3N3O6
Molecular Weight468.18 g/mol
Exact Mass466.99
IUPAC Namemethyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c([N+](=O)[O-])ccc(Br)c2C(F)(F)F)C(=O)N(CCO)C1
InChIInChI=1S/C15H13BrF3N3O6/c1-28-14(25)7-6-21(4-5-23)13(24)11(7)20-12-9(22(26)27)3-2-8(16)10(12)15(17,18)19/h2-3,20,23H,4-6H2,1H3
InChIKeyPCNFJFBBRLCENM-UHFFFAOYSA-N
XLogP2.05
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.18
LogP ≤ 52.05
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'}

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Related Compounds

methyl 4-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562088
methyl 4-(2,3-dimethyl-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562084
methyl 1-(2-hydroxyethyl)-4-[2-hydroxy-4-nitro-5-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562320
methyl 4-(2,4-dibromo-6-methyl-3-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561454
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-[2-bromo-5-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565378
methyl 4-(5-fluoro-2-methyl-4-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561590
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-nitrobenzenesulfonic acid
CID 168561653
methyl 4-(4-bromo-5-butoxy-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561475

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565160) is methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c([N+](=O)[O-])ccc(Br)c2C(F)(F)F)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is PCNFJFBBRLCENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3O6/c1-28-14(25)7-6-21(4-5-23)13(24)11(7)20-12-9(22(26)27)3-2-8(16)10(12)15(17,18)19/h2-3,20,23H,4-6H2,1H3.
What are the key properties of methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 468.18 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-bromo-6-nitro-2-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).