6-methoxy-5-nitro-1H-pyrimidine-2,4-dione

C5H5N3O5 — CID 59309992

IUPAC6-methoxy-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O5/c1-13-4-2(8(11)12)3(9)6-5(10)7-4/h1H3,(H2,6,7,9,10)
InChIKeyAQRXEULUAWSKIG-UHFFFAOYSA-N
MW187.11 g/mol
LogP-1.02
Rot. Bonds2

About 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione

6-methoxy-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 59309992) has the molecular formula C5H5N3O5 and a molecular weight of 187.11 g/mol. Its IUPAC name is 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methoxy-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID59309992
Molecular FormulaC5H5N3O5
Molecular Weight187.11 g/mol
Exact Mass187.02
IUPAC Name6-methoxy-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O5/c1-13-4-2(8(11)12)3(9)6-5(10)7-4/h1H3,(H2,6,7,9,10)
InChIKeyAQRXEULUAWSKIG-UHFFFAOYSA-N
XLogP-1.02
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione (CID 59309992) is 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione is COc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is AQRXEULUAWSKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O5/c1-13-4-2(8(11)12)3(9)6-5(10)7-4/h1H3,(H2,6,7,9,10).
What are the key properties of 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione?
6-methoxy-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 187.11 g/mol, XLogP of -1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 59309992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).