2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid

C13H11N3O6 — CID 10685984

IUPAC2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H11N3O6/c17-11-4-5-14(8-12(18)19)13(20)15(11)7-9-2-1-3-10(6-9)16(21)22/h1-6H,7-8H2,(H,18,19)
InChIKeyHXPSFLFBTMZTJA-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.05
Rot. Bonds5

About 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid

2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid (PubChem CID 10685984) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
PubChem CID10685984
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C13H11N3O6/c17-11-4-5-14(8-12(18)19)13(20)15(11)7-9-2-1-3-10(6-9)16(21)22/h1-6H,7-8H2,(H,18,19)
InChIKeyHXPSFLFBTMZTJA-UHFFFAOYSA-N
XLogP0.05
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid (CID 10685984) is 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid is O=C(O)Cn1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is HXPSFLFBTMZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c17-11-4-5-14(8-12(18)19)13(20)15(11)7-9-2-1-3-10(6-9)16(21)22/h1-6H,7-8H2,(H,18,19).
What are the key properties of 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid?
2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-nitrophenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 10685984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).