2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid

C15H12N2O7 — CID 89326658

IUPAC2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid
SMILESCc1ncc(CO)c(C=O)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H12N2O7/c1-8-14(12(7-19)9(6-18)5-16-8)24-13-3-2-10(17(22)23)4-11(13)15(20)21/h2-5,7,18H,6H2,1H3,(H,20,21)
InChIKeyWBXPPNYTONXMIT-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.09
Rot. Bonds6

About 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid

2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid (PubChem CID 89326658) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid
PubChem CID89326658
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Name2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid
SMILESCc1ncc(CO)c(C=O)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C15H12N2O7/c1-8-14(12(7-19)9(6-18)5-16-8)24-13-3-2-10(17(22)23)4-11(13)15(20)21/h2-5,7,18H,6H2,1H3,(H,20,21)
InChIKeyWBXPPNYTONXMIT-UHFFFAOYSA-N
XLogP2.09
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid
CID 89326110
5-(hydroxymethyl)-3-methoxy-2-methylpyridine-4-carbaldehyde
CID 23422601
2-[(2-methyl-1,3-thiazol-5-yl)methoxy]-5-nitrobenzoic acid
CID 63020472
[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl] acetate
CID 11769724
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
CID 43472842
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811

Frequently Asked Questions

What is the IUPAC name of 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid?
The IUPAC name of 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid (CID 89326658) is 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid is Cc1ncc(CO)c(C=O)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid?
The InChIKey is WBXPPNYTONXMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-8-14(12(7-19)9(6-18)5-16-8)24-13-3-2-10(17(22)23)4-11(13)15(20)21/h2-5,7,18H,6H2,1H3,(H,20,21).
What are the key properties of 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid?
2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid has a molecular weight of 332.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-5-nitrobenzoic acid is sourced from PubChem (CID 89326658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).