2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole

C14H13F2N3O2 — CID 174941019

IUPAC2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1c[nH]c(N2CCC[C@@H]2c2cc(F)ccc2F)c1
InChIInChI=1S/C14H13F2N3O2/c15-9-3-4-12(16)11(6-9)13-2-1-5-18(13)14-7-10(8-17-14)19(20)21/h3-4,6-8,13,17H,1-2,5H2/t13-/m1/s1
InChIKeyNSOQDCIYEHCPHT-CYBMUJFWSA-N
MW293.27 g/mol
LogP3.54
Rot. Bonds3

About 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole

2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole (PubChem CID 174941019) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole.

Molecular Properties

Compound Name2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole
PubChem CID174941019
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1c[nH]c(N2CCC[C@@H]2c2cc(F)ccc2F)c1
InChIInChI=1S/C14H13F2N3O2/c15-9-3-4-12(16)11(6-9)13-2-1-5-18(13)14-7-10(8-17-14)19(20)21/h3-4,6-8,13,17H,1-2,5H2/t13-/m1/s1
InChIKeyNSOQDCIYEHCPHT-CYBMUJFWSA-N
XLogP3.54
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole?
The IUPAC name of 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole (CID 174941019) is 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole.
What is the SMILES notation for 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole?
The canonical SMILES for 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole is O=[N+]([O-])c1c[nH]c(N2CCC[C@@H]2c2cc(F)ccc2F)c1.
What is the InChIKey of 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole?
The InChIKey is NSOQDCIYEHCPHT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c15-9-3-4-12(16)11(6-9)13-2-1-5-18(13)14-7-10(8-17-14)19(20)21/h3-4,6-8,13,17H,1-2,5H2/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole?
2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole has a molecular weight of 293.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-nitro-1H-pyrrole is sourced from PubChem (CID 174941019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).