5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid

C11H6ClN3O6 — CID 107077957

IUPAC5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2nc[nH]c(=O)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H6ClN3O6/c12-8-9(16)13-4-14-10(8)21-5-1-2-7(15(19)20)6(3-5)11(17)18/h1-4H,(H,17,18)(H,13,14,16)
InChIKeyYSCPWUOKFDDZOP-UHFFFAOYSA-N
MW311.64 g/mol
LogP1.82
Rot. Bonds4

About 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid

5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid (PubChem CID 107077957) has the molecular formula C11H6ClN3O6 and a molecular weight of 311.64 g/mol. Its IUPAC name is 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
PubChem CID107077957
Molecular FormulaC11H6ClN3O6
Molecular Weight311.64 g/mol
Exact Mass310.99
IUPAC Name5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2nc[nH]c(=O)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H6ClN3O6/c12-8-9(16)13-4-14-10(8)21-5-1-2-7(15(19)20)6(3-5)11(17)18/h1-4H,(H,17,18)(H,13,14,16)
InChIKeyYSCPWUOKFDDZOP-UHFFFAOYSA-N
XLogP1.82
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 51.82
H-Bond Donors ≤ 52
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-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077810
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077887
5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 107501326
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-chloro-4-phenoxy-1H-pyrimidin-6-one
CID 114676015
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid
CID 107016574
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676370

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid (CID 107077957) is 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid is O=C(O)c1cc(Oc2nc[nH]c(=O)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid?
The InChIKey is YSCPWUOKFDDZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O6/c12-8-9(16)13-4-14-10(8)21-5-1-2-7(15(19)20)6(3-5)11(17)18/h1-4H,(H,17,18)(H,13,14,16).
What are the key properties of 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid?
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid has a molecular weight of 311.64 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid is sourced from PubChem (CID 107077957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).