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

C8H6F2N2O4 — CID 133099322

IUPAC5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde
SMILESCOc1c([N+](=O)[O-])ncc(C(F)F)c1C=O
InChIInChI=1S/C8H6F2N2O4/c1-16-6-5(3-13)4(7(9)10)2-11-8(6)12(14)15/h2-3,7H,1H3
InChIKeyRAQJWDLPQCOQGB-UHFFFAOYSA-N
MW232.14 g/mol
LogP1.75
Rot. Bonds4

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

5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde (PubChem CID 133099322) has the molecular formula C8H6F2N2O4 and a molecular weight of 232.14 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde
PubChem CID133099322
Molecular FormulaC8H6F2N2O4
Molecular Weight232.14 g/mol
Exact Mass232.03
IUPAC Name5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde
SMILESCOc1c([N+](=O)[O-])ncc(C(F)F)c1C=O
InChIInChI=1S/C8H6F2N2O4/c1-16-6-5(3-13)4(7(9)10)2-11-8(6)12(14)15/h2-3,7H,1H3
InChIKeyRAQJWDLPQCOQGB-UHFFFAOYSA-N
XLogP1.75
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(difluoromethyl)-3-methoxy-2-nitro-4-pyridinyl]methanol
CID 133100024
[5-(difluoromethyl)-3-methoxy-2-nitro-4-pyridinyl]methanamine
CID 133100289
5-(difluoromethyl)-4-iodo-2-nitropyridine-3-carbaldehyde
CID 130086717
[4-(difluoromethyl)-5-methoxy-6-nitro-3-pyridinyl]methanol
CID 118846519
5-(difluoromethyl)-3,4-dimethyl-2-nitropyridine
CID 130101236
4-(difluoromethyl)-3-methoxy-6-nitropyridine-2-carbaldehyde
CID 118817249
6-(difluoromethyl)-4-methoxy-2-nitropyridine-3-carbaldehyde
CID 133099310
5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine
CID 130088105
4-(difluoromethyl)-5-methoxy-6-nitropyridin-2-amine
CID 130105846
[5-(difluoromethyl)-4-methoxy-3-nitro-2-pyridinyl]methanol
CID 133100021
5-iodo-2-nitro-3-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 134676264
5-(difluoromethyl)-2-methoxy-3-(trifluoromethyl)pyridine-4-carbaldehyde
CID 133099508

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde?
The IUPAC name of 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde (CID 133099322) is 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde.
What is the SMILES notation for 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde?
The canonical SMILES for 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde is COc1c([N+](=O)[O-])ncc(C(F)F)c1C=O.
What is the InChIKey of 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde?
The InChIKey is RAQJWDLPQCOQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O4/c1-16-6-5(3-13)4(7(9)10)2-11-8(6)12(14)15/h2-3,7H,1H3.
What are the key properties of 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde?
5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde has a molecular weight of 232.14 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-methoxy-2-nitropyridine-4-carbaldehyde is sourced from PubChem (CID 133099322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).