[3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol

C7H5BrF2N2O3 — CID 130069873

IUPAC[3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol
SMILESO=[N+]([O-])c1cc(C(F)F)c(Br)c(CO)n1
InChIInChI=1S/C7H5BrF2N2O3/c8-6-3(7(9)10)1-5(12(14)15)11-4(6)2-13/h1,7,13H,2H2
InChIKeyTUPHJENZLHBNMS-UHFFFAOYSA-N
MW283.03 g/mol
LogP2.18
Rot. Bonds3

About [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol

[3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol (PubChem CID 130069873) has the molecular formula C7H5BrF2N2O3 and a molecular weight of 283.03 g/mol. Its IUPAC name is [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol
PubChem CID130069873
Molecular FormulaC7H5BrF2N2O3
Molecular Weight283.03 g/mol
Exact Mass281.95
IUPAC Name[3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol
SMILESO=[N+]([O-])c1cc(C(F)F)c(Br)c(CO)n1
InChIInChI=1S/C7H5BrF2N2O3/c8-6-3(7(9)10)1-5(12(14)15)11-4(6)2-13/h1,7,13H,2H2
InChIKeyTUPHJENZLHBNMS-UHFFFAOYSA-N
XLogP2.18
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.03
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol?
The IUPAC name of [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol (CID 130069873) is [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol.
What is the SMILES notation for [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol?
The canonical SMILES for [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol is O=[N+]([O-])c1cc(C(F)F)c(Br)c(CO)n1.
What is the InChIKey of [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol?
The InChIKey is TUPHJENZLHBNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2N2O3/c8-6-3(7(9)10)1-5(12(14)15)11-4(6)2-13/h1,7,13H,2H2.
What are the key properties of [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol?
[3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol has a molecular weight of 283.03 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(difluoromethyl)-6-nitro-2-pyridinyl]methanol is sourced from PubChem (CID 130069873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).