6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione

C8H7N5O4 — CID 10955570

IUPAC6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cn2ccnc2[N+](=O)[O-])[nH]c(=O)[nH]1
InChIInChI=1S/C8H7N5O4/c14-6-3-5(10-7(15)11-6)4-12-2-1-9-8(12)13(16)17/h1-3H,4H2,(H2,10,11,14,15)
InChIKeyFSZYEFJUJVRQAW-UHFFFAOYSA-N
MW237.17 g/mol
LogP-0.78
Rot. Bonds3

About 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione

6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 10955570) has the molecular formula C8H7N5O4 and a molecular weight of 237.17 g/mol. Its IUPAC name is 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID10955570
Molecular FormulaC8H7N5O4
Molecular Weight237.17 g/mol
Exact Mass237.05
IUPAC Name6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Cn2ccnc2[N+](=O)[O-])[nH]c(=O)[nH]1
InChIInChI=1S/C8H7N5O4/c14-6-3-5(10-7(15)11-6)4-12-2-1-9-8(12)13(16)17/h1-3H,4H2,(H2,10,11,14,15)
InChIKeyFSZYEFJUJVRQAW-UHFFFAOYSA-N
XLogP-0.78
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 5-0.78
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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Frequently Asked Questions

What is the IUPAC name of 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione (CID 10955570) is 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione is O=c1cc(Cn2ccnc2[N+](=O)[O-])[nH]c(=O)[nH]1.
What is the InChIKey of 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FSZYEFJUJVRQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O4/c14-6-3-5(10-7(15)11-6)4-12-2-1-9-8(12)13(16)17/h1-3H,4H2,(H2,10,11,14,15).
What are the key properties of 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione?
6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 237.17 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-nitroimidazol-1-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10955570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).