2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid

C13H8Cl2N2O4 — CID 133087430

IUPAC2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(-c2cccc(Cl)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O4/c14-9-3-1-2-8(13(9)15)7-4-11(17(20)21)10(16-6-7)5-12(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyXQGQZAVJSCHGBQ-UHFFFAOYSA-N
MW327.12 g/mol
LogP3.59
Rot. Bonds4

About 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid

2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid (PubChem CID 133087430) has the molecular formula C13H8Cl2N2O4 and a molecular weight of 327.12 g/mol. Its IUPAC name is 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid
PubChem CID133087430
Molecular FormulaC13H8Cl2N2O4
Molecular Weight327.12 g/mol
Exact Mass325.99
IUPAC Name2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1ncc(-c2cccc(Cl)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O4/c14-9-3-1-2-8(13(9)15)7-4-11(17(20)21)10(16-6-7)5-12(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyXQGQZAVJSCHGBQ-UHFFFAOYSA-N
XLogP3.59
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2,3-dichlorophenyl)-2-nitrophenol
CID 53221696
2-(5-fluoro-3-nitro-2-pyridinyl)acetic acid
CID 130830429
2-[3-chloro-5-(2,5-dichlorophenyl)-2-pyridinyl]acetic acid
CID 133088297
2-[5-chloro-3-(2,6-dichlorophenyl)-2-pyridinyl]acetic acid
CID 133088557
2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118704084
2-[4-(2,3-dichlorophenyl)-2-fluorophenyl]acetic acid
CID 118835610
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
CID 53227665
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
2-[6-(2,3-dichlorophenyl)-3-pyridinyl]acetic acid
CID 118825001
2,5-bis(2,6-dichlorophenyl)-3-nitropyridine
CID 133087508
2-chloro-3-nitro-5-(2,3,5-trichlorophenyl)pyridine
CID 119024598
2-[3-hydroxy-5-(3,4,5-trichlorophenyl)-2-pyridinyl]acetic acid
CID 133092375

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid (CID 133087430) is 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid is O=C(O)Cc1ncc(-c2cccc(Cl)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid?
The InChIKey is XQGQZAVJSCHGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O4/c14-9-3-1-2-8(13(9)15)7-4-11(17(20)21)10(16-6-7)5-12(18)19/h1-4,6H,5H2,(H,18,19).
What are the key properties of 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid?
2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid has a molecular weight of 327.12 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dichlorophenyl)-3-nitro-2-pyridinyl]acetic acid is sourced from PubChem (CID 133087430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).