ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate

C9H7ClF2N2O4 — CID 134670947

IUPACethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C(F)F)c(Cl)n1
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)4-3-5(14(16)17)6(8(11)12)7(10)13-4/h3,8H,2H2,1H3
InChIKeyXHSAFICBDGNBMZ-UHFFFAOYSA-N
MW280.61 g/mol
LogP2.76
Rot. Bonds4

About ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate

ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate (PubChem CID 134670947) has the molecular formula C9H7ClF2N2O4 and a molecular weight of 280.61 g/mol. Its IUPAC name is ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
PubChem CID134670947
Molecular FormulaC9H7ClF2N2O4
Molecular Weight280.61 g/mol
Exact Mass280.01
IUPAC Nameethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C(F)F)c(Cl)n1
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)4-3-5(14(16)17)6(8(11)12)7(10)13-4/h3,8H,2H2,1H3
InChIKeyXHSAFICBDGNBMZ-UHFFFAOYSA-N
XLogP2.76
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.61
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 6-chloro-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 134662482
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
CID 133103096
2-chloro-3-(difluoromethyl)-6-methyl-4-nitropyridine
CID 118994549
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
2,6-dichloro-3-(difluoromethyl)-4-nitropyridine
CID 119017807
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658
ethyl 4-chloro-6-(difluoromethyl)-5-methylpyridine-2-carboxylate
CID 134663788
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate (CID 134670947) is ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(C(F)F)c(Cl)n1.
What is the InChIKey of ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate?
The InChIKey is XHSAFICBDGNBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)4-3-5(14(16)17)6(8(11)12)7(10)13-4/h3,8H,2H2,1H3.
What are the key properties of ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate?
ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate has a molecular weight of 280.61 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate is sourced from PubChem (CID 134670947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).