ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione

C7H11N3O4 — CID 170584721

IUPACethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCC.Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C5H5N3O4.C2H6/c1-7-4(9)3(8(11)12)2-6-5(7)10;1-2/h2H,1H3,(H,6,10);1-2H3
InChIKeyYKVHLPBZYZRHOV-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.01
Rot. Bonds1

About ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione

ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 170584721) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID170584721
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Nameethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCC.Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O
InChIInChI=1S/C5H5N3O4.C2H6/c1-7-4(9)3(8(11)12)2-6-5(7)10;1-2/h2H,1H3,(H,6,10);1-2H3
InChIKeyYKVHLPBZYZRHOV-UHFFFAOYSA-N
XLogP0.01
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.01
H-Bond Donors ≤ 51
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 ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione (CID 170584721) is ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione is CC.Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O.
What is the InChIKey of ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is YKVHLPBZYZRHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4.C2H6/c1-7-4(9)3(8(11)12)2-6-5(7)10;1-2/h2H,1H3,(H,6,10);1-2H3.
What are the key properties of ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 201.18 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170584721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).