ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate

C15H14BrFN2O4 — CID 15445508

IUPACethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(CBr)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O4/c1-2-23-15(20)13-7-12(19(21)22)14(8-16)18(13)9-10-3-5-11(17)6-4-10/h3-7H,2,8-9H2,1H3
InChIKeyGIAWPFOVMOYIJM-UHFFFAOYSA-N
MW385.19 g/mol
LogP3.66
Rot. Bonds6

About ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate

ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate (PubChem CID 15445508) has the molecular formula C15H14BrFN2O4 and a molecular weight of 385.19 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate
PubChem CID15445508
Molecular FormulaC15H14BrFN2O4
Molecular Weight385.19 g/mol
Exact Mass384.01
IUPAC Nameethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(CBr)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN2O4/c1-2-23-15(20)13-7-12(19(21)22)14(8-16)18(13)9-10-3-5-11(17)6-4-10/h3-7H,2,8-9H2,1H3
InChIKeyGIAWPFOVMOYIJM-UHFFFAOYSA-N
XLogP3.66
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-nitro-1-propylpyrrole-2-carboxylate
CID 852010
ethyl 6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 6487721
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754832
ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
CID 58985823
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1448061
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate (CID 15445508) is ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(CBr)n1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate?
The InChIKey is GIAWPFOVMOYIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O4/c1-2-23-15(20)13-7-12(19(21)22)14(8-16)18(13)9-10-3-5-11(17)6-4-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate?
ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate has a molecular weight of 385.19 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 15445508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).