methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate

C9H7ClF2N2O4 — CID 134670971

IUPACmethyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF2N2O4/c1-18-6(15)2-5-8(14(16)17)7(10)4(3-13-5)9(11)12/h3,9H,2H2,1H3
InChIKeyZIRNOYYJFJAQNB-UHFFFAOYSA-N
MW280.61 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate

methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate (PubChem CID 134670971) has the molecular formula C9H7ClF2N2O4 and a molecular weight of 280.61 g/mol. Its IUPAC name is methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
PubChem CID134670971
Molecular FormulaC9H7ClF2N2O4
Molecular Weight280.61 g/mol
Exact Mass280.01
IUPAC Namemethyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C(F)F)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF2N2O4/c1-18-6(15)2-5-8(14(16)17)7(10)4(3-13-5)9(11)12/h3,9H,2H2,1H3
InChIKeyZIRNOYYJFJAQNB-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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 2-[5-(difluoromethyl)-4-iodo-3-nitro-2-pyridinyl]acetate
CID 133101664
methyl 2-[4-chloro-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134684486
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134664036
methyl 2-[2-(aminomethyl)-3-chloro-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134663917
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401
methyl 2-[3,5-dichloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134683841
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
methyl 2-[5-(difluoromethyl)-4-fluoro-3-methyl-2-pyridinyl]acetate
CID 133105429
methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
CID 118878120
methyl 2-[5-(difluoromethyl)-6-iodo-4-nitro-3-pyridinyl]acetate
CID 133101538
methyl 2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate (CID 134670971) is methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate is COC(=O)Cc1ncc(C(F)F)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate?
The InChIKey is ZIRNOYYJFJAQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O4/c1-18-6(15)2-5-8(14(16)17)7(10)4(3-13-5)9(11)12/h3,9H,2H2,1H3.
What are the key properties of methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate?
methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate has a molecular weight of 280.61 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 134670971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).