4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid

C12H9N3O5 — CID 104697095

IUPAC4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])cnc2=O)cc1
InChIInChI=1S/C12H9N3O5/c16-11(17)9-3-1-8(2-4-9)6-14-7-10(15(19)20)5-13-12(14)18/h1-5,7H,6H2,(H,16,17)
InChIKeyRDBXXNGNPVUZMR-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.90
Rot. Bonds4

About 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid

4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 104697095) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID104697095
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])cnc2=O)cc1
InChIInChI=1S/C12H9N3O5/c16-11(17)9-3-1-8(2-4-9)6-14-7-10(15(19)20)5-13-12(14)18/h1-5,7H,6H2,(H,16,17)
InChIKeyRDBXXNGNPVUZMR-UHFFFAOYSA-N
XLogP0.90
TPSA115.33 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 ≤ 50.90
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

4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
1-[(2-hydrazinyl-4-pyridinyl)methyl]-5-nitropyrimidin-2-one
CID 104697297
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
CID 113442591
1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one
CID 103350209
1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one
CID 104697265
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
4-[(5-nitro-2-oxo-1-pyridinyl)methyl]benzohydrazide
CID 63578818
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
CID 113448972
6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 104505527
4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid
CID 15042726

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid (CID 104697095) is 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2cc([N+](=O)[O-])cnc2=O)cc1.
What is the InChIKey of 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is RDBXXNGNPVUZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-11(17)9-3-1-8(2-4-9)6-14-7-10(15(19)20)5-13-12(14)18/h1-5,7H,6H2,(H,16,17).
What are the key properties of 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid?
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 275.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104697095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).