4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde

C8H5F3N2O4 — CID 134677349

IUPAC4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde
SMILESCc1c([N+](=O)[O-])cnc(C=O)c1OC(F)(F)F
InChIInChI=1S/C8H5F3N2O4/c1-4-6(13(15)16)2-12-5(3-14)7(4)17-8(9,10)11/h2-3H,1H3
InChIKeyDPKYPAFSXSVFNO-UHFFFAOYSA-N
MW250.13 g/mol
LogP2.01
Rot. Bonds3

About 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde

4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde (PubChem CID 134677349) has the molecular formula C8H5F3N2O4 and a molecular weight of 250.13 g/mol. Its IUPAC name is 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde
PubChem CID134677349
Molecular FormulaC8H5F3N2O4
Molecular Weight250.13 g/mol
Exact Mass250.02
IUPAC Name4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde
SMILESCc1c([N+](=O)[O-])cnc(C=O)c1OC(F)(F)F
InChIInChI=1S/C8H5F3N2O4/c1-4-6(13(15)16)2-12-5(3-14)7(4)17-8(9,10)11/h2-3H,1H3
InChIKeyDPKYPAFSXSVFNO-UHFFFAOYSA-N
XLogP2.01
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 52.01
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

2-iodo-5-nitro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134666765
2-chloro-3-methyl-5-nitro-4-(trifluoromethoxy)pyridine
CID 119001829
3-nitro-4-(trifluoromethoxy)quinoline
CID 19034873
6-methyl-5-nitro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134662278
ethyl 3-methyl-5-nitro-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677650
ethyl 2-methyl-5-nitro-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662340
3-iodo-4-nitro-5-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134681097
4-methyl-5-nitro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134671215
4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134665245
6-iodo-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134666764
5-methyl-4-nitro-6-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134682378
2-bromo-5-nitro-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 119006904

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde?
The IUPAC name of 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde (CID 134677349) is 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde.
What is the SMILES notation for 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde?
The canonical SMILES for 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde is Cc1c([N+](=O)[O-])cnc(C=O)c1OC(F)(F)F.
What is the InChIKey of 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde?
The InChIKey is DPKYPAFSXSVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O4/c1-4-6(13(15)16)2-12-5(3-14)7(4)17-8(9,10)11/h2-3H,1H3.
What are the key properties of 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde?
4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde has a molecular weight of 250.13 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-3-(trifluoromethoxy)pyridine-2-carbaldehyde is sourced from PubChem (CID 134677349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).