5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione

C10H13N3O5 — CID 63800475

IUPAC5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
SMILESCC(=O)CCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5/c1-7(14)4-2-3-5-12-6-8(13(17)18)9(15)11-10(12)16/h6H,2-5H2,1H3,(H,11,15,16)
InChIKeyYXEFUQIJGNCPNW-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.20
Rot. Bonds6

About 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione

5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione (PubChem CID 63800475) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
PubChem CID63800475
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione
SMILESCC(=O)CCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C10H13N3O5/c1-7(14)4-2-3-5-12-6-8(13(17)18)9(15)11-10(12)16/h6H,2-5H2,1H3,(H,11,15,16)
InChIKeyYXEFUQIJGNCPNW-UHFFFAOYSA-N
XLogP0.20
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
CID 63799397
1-[2-(dimethylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 55238448
1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 63799081
5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
CID 55238619
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604
1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
CID 103037337
1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
CID 82925345
5-nitro-1-(2-piperidin-1-ylethyl)pyrimidine-2,4-dione
CID 63810983
1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
CID 66223217
1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
CID 78951342
1-[2-(2-methylphenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63801169

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione (CID 63800475) is 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione is CC(=O)CCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione?
The InChIKey is YXEFUQIJGNCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-7(14)4-2-3-5-12-6-8(13(17)18)9(15)11-10(12)16/h6H,2-5H2,1H3,(H,11,15,16).
What are the key properties of 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione?
5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione has a molecular weight of 255.23 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(5-oxohexyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63800475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).