5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid

C12H9N3O5 — CID 107077807

IUPAC5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
SMILESCc1cc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)ncn1
InChIInChI=1S/C12H9N3O5/c1-7-4-11(14-6-13-7)20-8-2-3-10(15(18)19)9(5-8)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyLKXSJQQYVVGHKR-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.18
Rot. Bonds4

About 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid

5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid (PubChem CID 107077807) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
PubChem CID107077807
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
SMILESCc1cc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)ncn1
InChIInChI=1S/C12H9N3O5/c1-7-4-11(14-6-13-7)20-8-2-3-10(15(18)19)9(5-8)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyLKXSJQQYVVGHKR-UHFFFAOYSA-N
XLogP2.18
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077766
2-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107672545
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
CID 91046691
CID 91046691
5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077887
5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid
CID 13337869
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid?
The IUPAC name of 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid (CID 107077807) is 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid is Cc1cc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)ncn1.
What is the InChIKey of 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid?
The InChIKey is LKXSJQQYVVGHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-7-4-11(14-6-13-7)20-8-2-3-10(15(18)19)9(5-8)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid?
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid has a molecular weight of 275.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 107077807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).