2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate

C13H11FN2O4 — CID 174524929

IUPAC2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate
SMILESO=COCCc1c[nH]cc1-c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11FN2O4/c14-12-5-9(1-2-13(12)16(18)19)11-7-15-6-10(11)3-4-20-8-17/h1-2,5-8,15H,3-4H2
InChIKeyHKPPRONXDOWDLW-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.44
Rot. Bonds6

About 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate

2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate (PubChem CID 174524929) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate
PubChem CID174524929
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate
SMILESO=COCCc1c[nH]cc1-c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H11FN2O4/c14-12-5-9(1-2-13(12)16(18)19)11-7-15-6-10(11)3-4-20-8-17/h1-2,5-8,15H,3-4H2
InChIKeyHKPPRONXDOWDLW-UHFFFAOYSA-N
XLogP2.44
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

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ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate?
The IUPAC name of 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate (CID 174524929) is 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate.
What is the SMILES notation for 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate?
The canonical SMILES for 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate is O=COCCc1c[nH]cc1-c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate?
The InChIKey is HKPPRONXDOWDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c14-12-5-9(1-2-13(12)16(18)19)11-7-15-6-10(11)3-4-20-8-17/h1-2,5-8,15H,3-4H2.
What are the key properties of 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate?
2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate has a molecular weight of 278.24 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-nitrophenyl)-1H-pyrrol-3-yl]ethyl formate is sourced from PubChem (CID 174524929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).