2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid

C9H5F2N3O4 — CID 119013916

IUPAC2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
SMILESN#Cc1ncc(C(F)F)c(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H5F2N3O4/c10-9(11)5-3-13-6(2-12)8(14(17)18)4(5)1-7(15)16/h3,9H,1H2,(H,15,16)
InChIKeyAINYIQPUHOERKN-UHFFFAOYSA-N
MW257.15 g/mol
LogP1.43
Rot. Bonds4

About 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid

2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid (PubChem CID 119013916) has the molecular formula C9H5F2N3O4 and a molecular weight of 257.15 g/mol. Its IUPAC name is 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
PubChem CID119013916
Molecular FormulaC9H5F2N3O4
Molecular Weight257.15 g/mol
Exact Mass257.02
IUPAC Name2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
SMILESN#Cc1ncc(C(F)F)c(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H5F2N3O4/c10-9(11)5-3-13-6(2-12)8(14(17)18)4(5)1-7(15)16/h3,9H,1H2,(H,15,16)
InChIKeyAINYIQPUHOERKN-UHFFFAOYSA-N
XLogP1.43
TPSA117.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

2-[5-cyano-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134684158
2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119024525
2-[2-cyano-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 130078441
2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118807262
2-[3-cyano-4-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 134672480
2-[4-cyano-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 118833612
2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119000555
2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106774
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetic acid
CID 133099309
2-[5-cyano-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
CID 130076328
2-[4-amino-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118840121
2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 134685781

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid (CID 119013916) is 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid is N#Cc1ncc(C(F)F)c(CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid?
The InChIKey is AINYIQPUHOERKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O4/c10-9(11)5-3-13-6(2-12)8(14(17)18)4(5)1-7(15)16/h3,9H,1H2,(H,15,16).
What are the key properties of 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid?
2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid has a molecular weight of 257.15 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid is sourced from PubChem (CID 119013916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).