ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate

C10H9ClF2N2O4 — CID 134667820

IUPACethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(C(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClF2N2O4/c1-2-19-7(16)4-5-3-6(11)8(9(12)13)14-10(5)15(17)18/h3,9H,2,4H2,1H3
InChIKeyPKYREDZDHVQBSC-UHFFFAOYSA-N
MW294.64 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate

ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate (PubChem CID 134667820) has the molecular formula C10H9ClF2N2O4 and a molecular weight of 294.64 g/mol. Its IUPAC name is ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
PubChem CID134667820
Molecular FormulaC10H9ClF2N2O4
Molecular Weight294.64 g/mol
Exact Mass294.02
IUPAC Nameethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)c(C(F)F)nc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClF2N2O4/c1-2-19-7(16)4-5-3-6(11)8(9(12)13)14-10(5)15(17)18/h3,9H,2,4H2,1H3
InChIKeyPKYREDZDHVQBSC-UHFFFAOYSA-N
XLogP2.69
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.64
LogP ≤ 52.69
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

[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]methanol
CID 130074786
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 171029622
ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate
CID 133099876
3-chloro-2-(difluoromethyl)-5-fluoro-6-nitropyridine
CID 130071661
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
CID 133100905
ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 133107228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate (CID 134667820) is ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate is CCOC(=O)Cc1cc(Cl)c(C(F)F)nc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate?
The InChIKey is PKYREDZDHVQBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N2O4/c1-2-19-7(16)4-5-3-6(11)8(9(12)13)14-10(5)15(17)18/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate?
ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate has a molecular weight of 294.64 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 134667820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).