ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate

C14H12BrFN2O3 — CID 90010275

IUPACethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrFN2O3/c1-2-21-14(20)12-7-11(16)8-18(12)17-13(19)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3,(H,17,19)
InChIKeyUILPIXJSKMRFPA-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.95
Rot. Bonds4

About ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate

ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate (PubChem CID 90010275) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate
PubChem CID90010275
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Nameethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrFN2O3/c1-2-21-14(20)12-7-11(16)8-18(12)17-13(19)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3,(H,17,19)
InChIKeyUILPIXJSKMRFPA-UHFFFAOYSA-N
XLogP2.95
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate (CID 90010275) is ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate is CCOC(=O)c1cc(F)cn1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate?
The InChIKey is UILPIXJSKMRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-2-21-14(20)12-7-11(16)8-18(12)17-13(19)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate?
ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate has a molecular weight of 355.16 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromobenzoyl)amino]-4-fluoropyrrole-2-carboxylate is sourced from PubChem (CID 90010275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).