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

C9H7ClF2N2O4 — CID 134674401

IUPACmethyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c([N+](=O)[O-])cnc(C(F)F)c1Cl
InChIInChI=1S/C9H7ClF2N2O4/c1-18-6(15)2-4-5(14(16)17)3-13-8(7(4)10)9(11)12/h3,9H,2H2,1H3
InChIKeyPBBLVKIDPBKHQH-UHFFFAOYSA-N
MW280.61 g/mol
LogP2.30
Rot. Bonds4

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

methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate (PubChem CID 134674401) has the molecular formula C9H7ClF2N2O4 and a molecular weight of 280.61 g/mol. Its IUPAC name is methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
PubChem CID134674401
Molecular FormulaC9H7ClF2N2O4
Molecular Weight280.61 g/mol
Exact Mass280.01
IUPAC Namemethyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c([N+](=O)[O-])cnc(C(F)F)c1Cl
InChIInChI=1S/C9H7ClF2N2O4/c1-18-6(15)2-4-5(14(16)17)3-13-8(7(4)10)9(11)12/h3,9H,2H2,1H3
InChIKeyPBBLVKIDPBKHQH-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-[4-chloro-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134684486
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210
methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134670971
methyl 2-[5-chloro-2-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134672127
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
ethyl 2-[2-(difluoromethyl)-4-iodo-5-nitro-3-pyridinyl]acetate
CID 133101046
methyl 2-[3-bromo-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029542
methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
CID 133105039
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134664428
methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
CID 133099332
methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
CID 133100899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate (CID 134674401) is methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate is COC(=O)Cc1c([N+](=O)[O-])cnc(C(F)F)c1Cl.
What is the InChIKey of methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate?
The InChIKey is PBBLVKIDPBKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O4/c1-18-6(15)2-4-5(14(16)17)3-13-8(7(4)10)9(11)12/h3,9H,2H2,1H3.
What are the key properties of methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate?
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-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-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate is sourced from PubChem (CID 134674401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).