N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide

C11H16N4O5 — CID 63811447

IUPACN-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCC(C)CCNC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O5/c1-7(2)3-4-12-9(16)6-14-5-8(15(19)20)10(17)13-11(14)18/h5,7H,3-4,6H2,1-2H3,(H,12,16)(H,13,17,18)
InChIKeyZICRPWUZSCZCJQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.39
Rot. Bonds6

About N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide

N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 63811447) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID63811447
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC NameN-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCC(C)CCNC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O5/c1-7(2)3-4-12-9(16)6-14-5-8(15(19)20)10(17)13-11(14)18/h5,7H,3-4,6H2,1-2H3,(H,12,16)(H,13,17,18)
InChIKeyZICRPWUZSCZCJQ-UHFFFAOYSA-N
XLogP-0.39
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.39
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 N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide (CID 63811447) is N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide is CC(C)CCNC(=O)Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is ZICRPWUZSCZCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-7(2)3-4-12-9(16)6-14-5-8(15(19)20)10(17)13-11(14)18/h5,7H,3-4,6H2,1-2H3,(H,12,16)(H,13,17,18).
What are the key properties of N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide?
N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 284.27 g/mol, XLogP of -0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 63811447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).