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

C10H7F2N3O4 — CID 134664036

IUPACmethyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C#N)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C10H7F2N3O4/c1-19-7(16)2-6-8(10(11)12)9(15(17)18)5(3-13)4-14-6/h4,10H,2H2,1H3
InChIKeySBIXDSKWYLABEJ-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.51
Rot. Bonds4

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

methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate (PubChem CID 134664036) has the molecular formula C10H7F2N3O4 and a molecular weight of 271.18 g/mol. Its IUPAC name is methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
PubChem CID134664036
Molecular FormulaC10H7F2N3O4
Molecular Weight271.18 g/mol
Exact Mass271.04
IUPAC Namemethyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C#N)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C10H7F2N3O4/c1-19-7(16)2-6-8(10(11)12)9(15(17)18)5(3-13)4-14-6/h4,10H,2H2,1H3
InChIKeySBIXDSKWYLABEJ-UHFFFAOYSA-N
XLogP1.51
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
2-[5-cyano-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134684158
methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134670971
methyl 2-[5-chloro-4-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134674119
methyl 2-[5-(difluoromethyl)-4-iodo-3-nitro-2-pyridinyl]acetate
CID 133101664
methyl 2-[3-cyano-4-(difluoromethyl)-5-methyl-2-pyridinyl]acetate
CID 133107695
ethyl 2-[3-(difluoromethyl)-5-fluoro-4-nitro-2-pyridinyl]acetate
CID 133104912
5-(difluoromethyl)-6-fluoro-4-nitropyridine-3-carbonitrile
CID 134662387
methyl 2-[5-amino-3-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 133087324
methyl 2-[5-(difluoromethyl)-6-iodo-4-nitro-3-pyridinyl]acetate
CID 133101538
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
methyl 2-[4-cyano-3-(difluoromethyl)-6-methyl-2-pyridinyl]acetate
CID 133107710

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate (CID 134664036) is methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate is COC(=O)Cc1ncc(C#N)c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The InChIKey is SBIXDSKWYLABEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O4/c1-19-7(16)2-6-8(10(11)12)9(15(17)18)5(3-13)4-14-6/h4,10H,2H2,1H3.
What are the key properties of methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate has a molecular weight of 271.18 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-cyano-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 134664036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).