6-methyl-5-nitro-1,3-diazinane-2,4-dione

C5H7N3O4 — CID 71303801

IUPAC6-methyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCC1NC(=O)NC(=O)C1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h2-3H,1H3,(H2,6,7,9,10)
InChIKeyVVRAXLATIMZXHI-UHFFFAOYSA-N
MW173.13 g/mol
LogP-1.14
Rot. Bonds1

About 6-methyl-5-nitro-1,3-diazinane-2,4-dione

6-methyl-5-nitro-1,3-diazinane-2,4-dione (PubChem CID 71303801) has the molecular formula C5H7N3O4 and a molecular weight of 173.13 g/mol. Its IUPAC name is 6-methyl-5-nitro-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-nitro-1,3-diazinane-2,4-dione
PubChem CID71303801
Molecular FormulaC5H7N3O4
Molecular Weight173.13 g/mol
Exact Mass173.04
IUPAC Name6-methyl-5-nitro-1,3-diazinane-2,4-dione
SMILESCC1NC(=O)NC(=O)C1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h2-3H,1H3,(H2,6,7,9,10)
InChIKeyVVRAXLATIMZXHI-UHFFFAOYSA-N
XLogP-1.14
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.13
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

5-chloro-6-methyl-1,3-diazinane-2,4-dione
CID 45358690
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
CID 3644558
7-nitro-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 45036116
4-chloro-6-imino-5-nitro-1,3-diazinan-2-one
CID 178189645
5-nitro-1,3-diazinane-2,4-dione
CID 15858687
4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
CID 15773209
(4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide
CID 3595586
6-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1,3-diazinane-2,4-dione
CID 6055769
6-[(E)-2-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethenyl]-5-nitro-1,3-diazinane-2,4-dione
CID 45037299
5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one
CID 149017842
(1S,6R)-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 55287478
3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
CID 101425559

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitro-1,3-diazinane-2,4-dione?
The IUPAC name of 6-methyl-5-nitro-1,3-diazinane-2,4-dione (CID 71303801) is 6-methyl-5-nitro-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-methyl-5-nitro-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-methyl-5-nitro-1,3-diazinane-2,4-dione is CC1NC(=O)NC(=O)C1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitro-1,3-diazinane-2,4-dione?
The InChIKey is VVRAXLATIMZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h2-3H,1H3,(H2,6,7,9,10).
What are the key properties of 6-methyl-5-nitro-1,3-diazinane-2,4-dione?
6-methyl-5-nitro-1,3-diazinane-2,4-dione has a molecular weight of 173.13 g/mol, XLogP of -1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitro-1,3-diazinane-2,4-dione is sourced from PubChem (CID 71303801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).