2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid

C13H10N2O5 — CID 107341336

IUPAC2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1c(OCc2ccncc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c16-13(17)12-10(15(18)19)2-1-3-11(12)20-8-9-4-6-14-7-5-9/h1-7H,8H2,(H,16,17)
InChIKeyCYWRAGJGHWRYBU-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.27
Rot. Bonds5

About 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid

2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid (PubChem CID 107341336) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
PubChem CID107341336
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1c(OCc2ccncc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c16-13(17)12-10(15(18)19)2-1-3-11(12)20-8-9-4-6-14-7-5-9/h1-7H,8H2,(H,16,17)
InChIKeyCYWRAGJGHWRYBU-UHFFFAOYSA-N
XLogP2.27
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.27
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-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
CID 107341162
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
2-nitro-6-octadecoxybenzoic acid
CID 68844040
4-[(2-methyl-3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63885173
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid?
The IUPAC name of 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid (CID 107341336) is 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid?
The canonical SMILES for 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid is O=C(O)c1c(OCc2ccncc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid?
The InChIKey is CYWRAGJGHWRYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-13(17)12-10(15(18)19)2-1-3-11(12)20-8-9-4-6-14-7-5-9/h1-7H,8H2,(H,16,17).
What are the key properties of 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid?
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid has a molecular weight of 274.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 107341336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).