2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine

C12H7ClF2N2O2 — CID 86612776

IUPAC2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Cc2ccc(F)c(F)c2)cnc1Cl
InChIInChI=1S/C12H7ClF2N2O2/c13-12-11(17(18)19)5-8(6-16-12)3-7-1-2-9(14)10(15)4-7/h1-2,4-6H,3H2
InChIKeyQOWURVSJPFJSGD-UHFFFAOYSA-N
MW284.65 g/mol
LogP3.51
Rot. Bonds3

About 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine

2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine (PubChem CID 86612776) has the molecular formula C12H7ClF2N2O2 and a molecular weight of 284.65 g/mol. Its IUPAC name is 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine.

Molecular Properties

Compound Name2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine
PubChem CID86612776
Molecular FormulaC12H7ClF2N2O2
Molecular Weight284.65 g/mol
Exact Mass284.02
IUPAC Name2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Cc2ccc(F)c(F)c2)cnc1Cl
InChIInChI=1S/C12H7ClF2N2O2/c13-12-11(17(18)19)5-8(6-16-12)3-7-1-2-9(14)10(15)4-7/h1-2,4-6H,3H2
InChIKeyQOWURVSJPFJSGD-UHFFFAOYSA-N
XLogP3.51
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.65
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine?
The IUPAC name of 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine (CID 86612776) is 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine.
What is the SMILES notation for 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine?
The canonical SMILES for 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine is O=[N+]([O-])c1cc(Cc2ccc(F)c(F)c2)cnc1Cl.
What is the InChIKey of 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine?
The InChIKey is QOWURVSJPFJSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N2O2/c13-12-11(17(18)19)5-8(6-16-12)3-7-1-2-9(14)10(15)4-7/h1-2,4-6H,3H2.
What are the key properties of 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine?
2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine has a molecular weight of 284.65 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3,4-difluorophenyl)methyl]-3-nitropyridine is sourced from PubChem (CID 86612776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).