1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate

C6H9N3O5 — CID 2723823

IUPAC1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate
SMILESCn1cc([N+](=O)[O-])c(=O)n(C)c1=O.O
InChIInChI=1S/C6H7N3O4.H2O/c1-7-3-4(9(12)13)5(10)8(2)6(7)11;/h3H,1-2H3;1H2
InChIKeyBGTJIFRRJFCEPS-UHFFFAOYSA-N
MW203.15 g/mol
LogP-1.83
Rot. Bonds1

About 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate

1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate (PubChem CID 2723823) has the molecular formula C6H9N3O5 and a molecular weight of 203.15 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate.

Molecular Properties

Compound Name1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate
PubChem CID2723823
Molecular FormulaC6H9N3O5
Molecular Weight203.15 g/mol
Exact Mass203.05
IUPAC Name1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate
SMILESCn1cc([N+](=O)[O-])c(=O)n(C)c1=O.O
InChIInChI=1S/C6H7N3O4.H2O/c1-7-3-4(9(12)13)5(10)8(2)6(7)11;/h3H,1-2H3;1H2
InChIKeyBGTJIFRRJFCEPS-UHFFFAOYSA-N
XLogP-1.83
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
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 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate?
The IUPAC name of 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate (CID 2723823) is 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate.
What is the SMILES notation for 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate?
The canonical SMILES for 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate is Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O.O.
What is the InChIKey of 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate?
The InChIKey is BGTJIFRRJFCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4.H2O/c1-7-3-4(9(12)13)5(10)8(2)6(7)11;/h3H,1-2H3;1H2.
What are the key properties of 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate?
1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate has a molecular weight of 203.15 g/mol, XLogP of -1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitropyrimidine-2,4-dione;hydrate is sourced from PubChem (CID 2723823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).