1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol

C10H10F2N2O3 — CID 58296081

IUPAC1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1cc(F)c(N2CCC(O)C2)c(F)c1
InChIInChI=1S/C10H10F2N2O3/c11-8-3-6(14(16)17)4-9(12)10(8)13-2-1-7(15)5-13/h3-4,7,15H,1-2,5H2
InChIKeyURKSQRVXDZHCQP-UHFFFAOYSA-N
MW244.20 g/mol
LogP1.44
Rot. Bonds2

About 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol

1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol (PubChem CID 58296081) has the molecular formula C10H10F2N2O3 and a molecular weight of 244.20 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
PubChem CID58296081
Molecular FormulaC10H10F2N2O3
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
SMILESO=[N+]([O-])c1cc(F)c(N2CCC(O)C2)c(F)c1
InChIInChI=1S/C10H10F2N2O3/c11-8-3-6(14(16)17)4-9(12)10(8)13-2-1-7(15)5-13/h3-4,7,15H,1-2,5H2
InChIKeyURKSQRVXDZHCQP-UHFFFAOYSA-N
XLogP1.44
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol?
The IUPAC name of 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol (CID 58296081) is 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol is O=[N+]([O-])c1cc(F)c(N2CCC(O)C2)c(F)c1.
What is the InChIKey of 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol?
The InChIKey is URKSQRVXDZHCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3/c11-8-3-6(14(16)17)4-9(12)10(8)13-2-1-7(15)5-13/h3-4,7,15H,1-2,5H2.
What are the key properties of 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol?
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol has a molecular weight of 244.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 58296081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).