5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine

C8H7ClF2N2O3 — CID 130088105

IUPAC5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine
SMILESCOc1c(CCl)cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H7ClF2N2O3/c1-16-6-4(2-9)3-12-8(13(14)15)5(6)7(10)11/h3,7H,2H2,1H3
InChIKeyBDXUAJGUPNOZJD-UHFFFAOYSA-N
MW252.60 g/mol
LogP2.67
Rot. Bonds4

About 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine

5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine (PubChem CID 130088105) has the molecular formula C8H7ClF2N2O3 and a molecular weight of 252.60 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine.

Molecular Properties

Compound Name5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine
PubChem CID130088105
Molecular FormulaC8H7ClF2N2O3
Molecular Weight252.60 g/mol
Exact Mass252.01
IUPAC Name5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine
SMILESCOc1c(CCl)cnc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C8H7ClF2N2O3/c1-16-6-4(2-9)3-12-8(13(14)15)5(6)7(10)11/h3,7H,2H2,1H3
InChIKeyBDXUAJGUPNOZJD-UHFFFAOYSA-N
XLogP2.67
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.60
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

5-(chloromethyl)-3-(difluoromethyl)-4-fluoro-2-nitropyridine
CID 130081457
[4-(difluoromethyl)-5-methoxy-6-nitro-3-pyridinyl]methanol
CID 118846519
5-(chloromethyl)-4-(difluoromethyl)-2-nitropyridin-3-amine
CID 130106874
5-chloro-4-(chloromethyl)-3-(difluoromethyl)-2-nitropyridine
CID 130074733
5-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-methoxypyridine
CID 130080683
4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-nitropyridine
CID 118807283
methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134675395
[5-(difluoromethyl)-3-methoxy-2-nitro-4-pyridinyl]methanol
CID 133100024
[5-(difluoromethyl)-3-methoxy-2-nitro-4-pyridinyl]methanamine
CID 133100289
methyl 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetate
CID 133098665
3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine
CID 130086604
methyl 2-[5-amino-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134673946

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine?
The IUPAC name of 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine (CID 130088105) is 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine.
What is the SMILES notation for 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine?
The canonical SMILES for 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine is COc1c(CCl)cnc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine?
The InChIKey is BDXUAJGUPNOZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2N2O3/c1-16-6-4(2-9)3-12-8(13(14)15)5(6)7(10)11/h3,7H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine?
5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine has a molecular weight of 252.60 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine is sourced from PubChem (CID 130088105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).