methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate

C8H5ClF2N2O4 — CID 134674210

IUPACmethyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5ClF2N2O4/c1-17-8(14)4-5(9)3(13(15)16)2-12-6(4)7(10)11/h2,7H,1H3
InChIKeyAUNBBVWOAXEDRQ-UHFFFAOYSA-N
MW266.59 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate

methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate (PubChem CID 134674210) has the molecular formula C8H5ClF2N2O4 and a molecular weight of 266.59 g/mol. Its IUPAC name is methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
PubChem CID134674210
Molecular FormulaC8H5ClF2N2O4
Molecular Weight266.59 g/mol
Exact Mass265.99
IUPAC Namemethyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5ClF2N2O4/c1-17-8(14)4-5(9)3(13(15)16)2-12-6(4)7(10)11/h2,7H,1H3
InChIKeyAUNBBVWOAXEDRQ-UHFFFAOYSA-N
XLogP2.37
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.59
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134664428
methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
CID 133099332
methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
CID 133105039
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401
methyl 2-[4-chloro-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134684486
methyl 3-chloro-2-(difluoromethyl)-5-methoxypyridine-4-carboxylate
CID 134674417
4-chloro-2-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine
CID 134661128
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
CID 171016970
3-amino-2-(difluoromethyl)-5-nitropyridine-4-carbonyl chloride
CID 134663914
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate (CID 134674210) is methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate is COC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1Cl.
What is the InChIKey of methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The InChIKey is AUNBBVWOAXEDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O4/c1-17-8(14)4-5(9)3(13(15)16)2-12-6(4)7(10)11/h2,7H,1H3.
What are the key properties of methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate has a molecular weight of 266.59 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 134674210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).